(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C73H103N17O16S2 — CID 44585828

IUPAC(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S)[C@@H](C)O
InChIInChI=1S/C73H103N17O16S2/c1-41(2)32-56(67(101)84-53(36-46-24-28-48(92)29-25-46)70(104)90-31-15-21-55(90)66(100)85-54(40-107)71(105)106)89(7)59(95)39-88(6)58(94)38-80-63(97)50(33-43-16-10-8-11-17-43)83-64(98)51(35-45-22-26-47(74)27-23-45)81-57(93)37-79-68(102)60(42(3)91)86-69(103)61(73(4,5)108)87-65(99)52(34-44-18-12-9-13-19-44)82-62(96)49(75)20-14-30-78-72(76)77/h8-13,16-19,22-29,41-42,49-56,60-61,91-92,107-108H,14-15,20-21,30-40,74-75H2,1-7H3,(H,79,102)(H,80,97)(H,81,93)(H,82,96)(H,83,98)(H,84,101)(H,85,100)(H,86,103)(H,87,99)(H,105,106)(H4,76,77,78)/t42-,49+,50+,51+,52+,53+,54+,55+,56+,60+,61-/m1/s1
InChIKeyVDTFZUDODVYEAQ-GAIGFMGPSA-N
MW1538.86 g/mol
LogP-2.32
Rot. Bonds41

About (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 44585828) has the molecular formula C73H103N17O16S2 and a molecular weight of 1538.86 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID44585828
Molecular FormulaC73H103N17O16S2
Molecular Weight1538.86 g/mol
Exact Mass1537.72
IUPAC Name(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S)[C@@H](C)O
InChIInChI=1S/C73H103N17O16S2/c1-41(2)32-56(67(101)84-53(36-46-24-28-48(92)29-25-46)70(104)90-31-15-21-55(90)66(100)85-54(40-107)71(105)106)89(7)59(95)39-88(6)58(94)38-80-63(97)50(33-43-16-10-8-11-17-43)83-64(98)51(35-45-22-26-47(74)27-23-45)81-57(93)37-79-68(102)60(42(3)91)86-69(103)61(73(4,5)108)87-65(99)52(34-44-18-12-9-13-19-44)82-62(96)49(75)20-14-30-78-72(76)77/h8-13,16-19,22-29,41-42,49-56,60-61,91-92,107-108H,14-15,20-21,30-40,74-75H2,1-7H3,(H,79,102)(H,80,97)(H,81,93)(H,82,96)(H,83,98)(H,84,101)(H,85,100)(H,86,103)(H,87,99)(H,105,106)(H4,76,77,78)/t42-,49+,50+,51+,52+,53+,54+,55+,56+,60+,61-/m1/s1
InChIKeyVDTFZUDODVYEAQ-GAIGFMGPSA-N
XLogP-2.32
TPSA517.03 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.86
LogP ≤ 5-2.32
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 44585828) is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S)[C@@H](C)O.
What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is VDTFZUDODVYEAQ-GAIGFMGPSA-N. The full InChI is InChI=1S/C73H103N17O16S2/c1-41(2)32-56(67(101)84-53(36-46-24-28-48(92)29-25-46)70(104)90-31-15-21-55(90)66(100)85-54(40-107)71(105)106)89(7)59(95)39-88(6)58(94)38-80-63(97)50(33-43-16-10-8-11-17-43)83-64(98)51(35-45-22-26-47(74)27-23-45)81-57(93)37-79-68(102)60(42(3)91)86-69(103)61(73(4,5)108)87-65(99)52(34-44-18-12-9-13-19-44)82-62(96)49(75)20-14-30-78-72(76)77/h8-13,16-19,22-29,41-42,49-56,60-61,91-92,107-108H,14-15,20-21,30-40,74-75H2,1-7H3,(H,79,102)(H,80,97)(H,81,93)(H,82,96)(H,83,98)(H,84,101)(H,85,100)(H,86,103)(H,87,99)(H,105,106)(H4,76,77,78)/t42-,49+,50+,51+,52+,53+,54+,55+,56+,60+,61-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1538.86 g/mol, XLogP of -2.32, 41 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 44585828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).