2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C91H136N24O24 — CID 46889999

IUPAC2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C91H136N24O24/c1-48(2)41-65(111-85(133)66(42-53-45-98-47-104-53)112-87(135)75(49(3)4)114-83(131)64(33-34-72(123)124)110-88(136)76(51(6)117)115-82(130)63(26-20-40-103-91(96)97)107-78(126)50(5)105-52(7)118)84(132)109-62(25-19-39-102-90(94)95)80(128)108-61(24-12-14-35-92)81(129)113-67(46-116)79(127)100-37-16-8-10-27-70(121)99-36-15-9-11-28-71(122)106-60(77(93)125)23-13-17-38-101-86(134)74-58(21-18-22-59(74)89(137)138)73-56-31-29-54(119)43-68(56)139-69-44-55(120)30-32-57(69)73/h18,21-22,29-32,43-45,47-51,60-67,75-76,116-117,119H,8-17,19-20,23-28,33-42,46,92H2,1-7H3,(H2,93,125)(H,98,104)(H,99,121)(H,100,127)(H,101,134)(H,105,118)(H,106,122)(H,107,126)(H,108,128)(H,109,132)(H,110,136)(H,111,133)(H,112,135)(H,113,129)(H,114,131)(H,115,130)(H,123,124)(H,137,138)(H4,94,95,102)(H4,96,97,103)/t50-,51+,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-/m0/s1
InChIKeyXFKKUYQYPPAGIQ-PIHYDPKYSA-N
MW1950.23 g/mol
LogP-2.36
Rot. Bonds64

About 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 46889999) has the molecular formula C91H136N24O24 and a molecular weight of 1950.23 g/mol. Its IUPAC name is 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID46889999
Molecular FormulaC91H136N24O24
Molecular Weight1950.23 g/mol
Exact Mass1949.02
IUPAC Name2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C91H136N24O24/c1-48(2)41-65(111-85(133)66(42-53-45-98-47-104-53)112-87(135)75(49(3)4)114-83(131)64(33-34-72(123)124)110-88(136)76(51(6)117)115-82(130)63(26-20-40-103-91(96)97)107-78(126)50(5)105-52(7)118)84(132)109-62(25-19-39-102-90(94)95)80(128)108-61(24-12-14-35-92)81(129)113-67(46-116)79(127)100-37-16-8-10-27-70(121)99-36-15-9-11-28-71(122)106-60(77(93)125)23-13-17-38-101-86(134)74-58(21-18-22-59(74)89(137)138)73-56-31-29-54(119)43-68(56)139-69-44-55(120)30-32-57(69)73/h18,21-22,29-32,43-45,47-51,60-67,75-76,116-117,119H,8-17,19-20,23-28,33-42,46,92H2,1-7H3,(H2,93,125)(H,98,104)(H,99,121)(H,100,127)(H,101,134)(H,105,118)(H,106,122)(H,107,126)(H,108,128)(H,109,132)(H,110,136)(H,111,133)(H,112,135)(H,113,129)(H,114,131)(H,115,130)(H,123,124)(H,137,138)(H4,94,95,102)(H4,96,97,103)/t50-,51+,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-/m0/s1
InChIKeyXFKKUYQYPPAGIQ-PIHYDPKYSA-N
XLogP-2.36
TPSA794.49 Ų
H-Bond Donors28
H-Bond Acceptors26
Rotatable Bonds64
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001950.23
LogP ≤ 5-2.36
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 46889999) is 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C)[C@@H](C)O.
What is the InChIKey of 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is XFKKUYQYPPAGIQ-PIHYDPKYSA-N. The full InChI is InChI=1S/C91H136N24O24/c1-48(2)41-65(111-85(133)66(42-53-45-98-47-104-53)112-87(135)75(49(3)4)114-83(131)64(33-34-72(123)124)110-88(136)76(51(6)117)115-82(130)63(26-20-40-103-91(96)97)107-78(126)50(5)105-52(7)118)84(132)109-62(25-19-39-102-90(94)95)80(128)108-61(24-12-14-35-92)81(129)113-67(46-116)79(127)100-37-16-8-10-27-70(121)99-36-15-9-11-28-71(122)106-60(77(93)125)23-13-17-38-101-86(134)74-58(21-18-22-59(74)89(137)138)73-56-31-29-54(119)43-68(56)139-69-44-55(120)30-32-57(69)73/h18,21-22,29-32,43-45,47-51,60-67,75-76,116-117,119H,8-17,19-20,23-28,33-42,46,92H2,1-7H3,(H2,93,125)(H,98,104)(H,99,121)(H,100,127)(H,101,134)(H,105,118)(H,106,122)(H,107,126)(H,108,128)(H,109,132)(H,110,136)(H,111,133)(H,112,135)(H,113,129)(H,114,131)(H,115,130)(H,123,124)(H,137,138)(H4,94,95,102)(H4,96,97,103)/t50-,51+,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-/m0/s1.
What are the key properties of 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1950.23 g/mol, XLogP of -2.36, 64 rotatable bonds, 28 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-[6-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoylamino]hexanoylamino]-6-amino-6-oxohexyl]carbamoyl]-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 46889999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).