(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

C91H123N17O15 — CID 155260437

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESNCCCCC[C@H](NC(=O)CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C91H123N17O15/c92-39-19-5-14-32-69(85(115)99-70(33-15-20-40-93)86(116)100-71(34-16-21-41-94)87(117)101-72(35-17-22-42-95)88(118)102-73(91(121)122)36-18-23-43-96)98-79(109)49-97-80(110)54-123-78-44-59(89(119)107-50-65(81(111)103-74-45-61(74)55-24-6-1-7-25-55)66(51-107)82(112)104-75-46-62(75)56-26-8-2-9-27-56)37-38-60(78)90(120)108-52-67(83(113)105-76-47-63(76)57-28-10-3-11-29-57)68(53-108)84(114)106-77-48-64(77)58-30-12-4-13-31-58/h1-4,6-13,24-31,37-38,44,61-77H,5,14-23,32-36,39-43,45-54,92-96H2,(H,97,110)(H,98,109)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,111)(H,104,112)(H,105,113)(H,106,114)(H,121,122)/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+/m1/s1
InChIKeyAWCMCYWHBHIJRK-SDNZMXGJSA-N
MW1695.09 g/mol
LogP2.79
Rot. Bonds50

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 155260437) has the molecular formula C91H123N17O15 and a molecular weight of 1695.09 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID155260437
Molecular FormulaC91H123N17O15
Molecular Weight1695.09 g/mol
Exact Mass1693.94
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESNCCCCC[C@H](NC(=O)CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C91H123N17O15/c92-39-19-5-14-32-69(85(115)99-70(33-15-20-40-93)86(116)100-71(34-16-21-41-94)87(117)101-72(35-17-22-42-95)88(118)102-73(91(121)122)36-18-23-43-96)98-79(109)49-97-80(110)54-123-78-44-59(89(119)107-50-65(81(111)103-74-45-61(74)55-24-6-1-7-25-55)66(51-107)82(112)104-75-46-62(75)56-26-8-2-9-27-56)37-38-60(78)90(120)108-52-67(83(113)105-76-47-63(76)57-28-10-3-11-29-57)68(53-108)84(114)106-77-48-64(77)58-30-12-4-13-31-58/h1-4,6-13,24-31,37-38,44,61-77H,5,14-23,32-36,39-43,45-54,92-96H2,(H,97,110)(H,98,109)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,111)(H,104,112)(H,105,113)(H,106,114)(H,121,122)/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+/m1/s1
InChIKeyAWCMCYWHBHIJRK-SDNZMXGJSA-N
XLogP2.79
TPSA508.25 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.09
LogP ≤ 52.79
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 154961389
2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid
CID 154961315
(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid
CID 158884343
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid
CID 175170951
butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 154970888
(3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356710
(3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356667
(3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356892
4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
CID 167356834
(3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356475
(3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356506
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 177402278

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 155260437) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is NCCCCC[C@H](NC(=O)CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is AWCMCYWHBHIJRK-SDNZMXGJSA-N. The full InChI is InChI=1S/C91H123N17O15/c92-39-19-5-14-32-69(85(115)99-70(33-15-20-40-93)86(116)100-71(34-16-21-41-94)87(117)101-72(35-17-22-42-95)88(118)102-73(91(121)122)36-18-23-43-96)98-79(109)49-97-80(110)54-123-78-44-59(89(119)107-50-65(81(111)103-74-45-61(74)55-24-6-1-7-25-55)66(51-107)82(112)104-75-46-62(75)56-26-8-2-9-27-56)37-38-60(78)90(120)108-52-67(83(113)105-76-47-63(76)57-28-10-3-11-29-57)68(53-108)84(114)106-77-48-64(77)58-30-12-4-13-31-58/h1-4,6-13,24-31,37-38,44,61-77H,5,14-23,32-36,39-43,45-54,92-96H2,(H,97,110)(H,98,109)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,103,111)(H,104,112)(H,105,113)(H,106,114)(H,121,122)/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1695.09 g/mol, XLogP of 2.79, 50 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-7-amino-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]heptanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 155260437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).