(2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid

C89H128N28O16 — CID 53325655

IUPAC(2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCC[C@H](N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)C(=O)NCCC(N)=O)C(=O)O
InChIInChI=1S/C89H128N28O16/c90-74(118)34-42-102-76(120)64(113-77(121)65(112-73(46-54-50-110-62-26-8-4-22-58(54)62)81(125)117-69(85(132)133)33-18-41-106-89(97)98)29-10-13-36-100-71(44-52-48-108-60-24-6-2-20-56(52)60)79(123)115-67(83(128)129)31-16-39-104-87(93)94)28-11-14-37-101-75(119)63(111-72(45-53-49-109-61-25-7-3-21-57(53)61)80(124)116-68(84(130)131)32-17-40-105-88(95)96)27-9-12-35-99-70(43-51-47-107-59-23-5-1-19-55(51)59)78(122)114-66(82(126)127)30-15-38-103-86(91)92/h1-8,19-26,47-50,63-73,99-100,107-112H,9-18,27-46H2,(H2,90,118)(H,101,119)(H,102,120)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyOEJCQHZRUJLNMH-TUZRRJIHSA-N
MW1846.18 g/mol
LogP-0.11
Rot. Bonds64

About (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 53325655) has the molecular formula C89H128N28O16 and a molecular weight of 1846.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid
PubChem CID53325655
Molecular FormulaC89H128N28O16
Molecular Weight1846.18 g/mol
Exact Mass1845.01
IUPAC Name(2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCC[C@H](N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)C(=O)NCCC(N)=O)C(=O)O
InChIInChI=1S/C89H128N28O16/c90-74(118)34-42-102-76(120)64(113-77(121)65(112-73(46-54-50-110-62-26-8-4-22-58(54)62)81(125)117-69(85(132)133)33-18-41-106-89(97)98)29-10-13-36-100-71(44-52-48-108-60-24-6-2-20-56(52)60)79(123)115-67(83(128)129)31-16-39-104-87(93)94)28-11-14-37-101-75(119)63(111-72(45-53-49-109-61-25-7-3-21-57(53)61)80(124)116-68(84(130)131)32-17-40-105-88(95)96)27-9-12-35-99-70(43-51-47-107-59-23-5-1-19-55(51)59)78(122)114-66(82(126)127)30-15-38-103-86(91)92/h1-8,19-26,47-50,63-73,99-100,107-112H,9-18,27-46H2,(H2,90,118)(H,101,119)(H,102,120)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyOEJCQHZRUJLNMH-TUZRRJIHSA-N
XLogP-0.11
TPSA754.87 Ų
H-Bond Donors32
H-Bond Acceptors20
Rotatable Bonds64
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1020

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'}

Analyze (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid (CID 53325655) is (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCC[C@H](N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)C(=O)NCCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid?
The InChIKey is OEJCQHZRUJLNMH-TUZRRJIHSA-N. The full InChI is InChI=1S/C89H128N28O16/c90-74(118)34-42-102-76(120)64(113-77(121)65(112-73(46-54-50-110-62-26-8-4-22-58(54)62)81(125)117-69(85(132)133)33-18-41-106-89(97)98)29-10-13-36-100-71(44-52-48-108-60-24-6-2-20-56(52)60)79(123)115-67(83(128)129)31-16-39-104-87(93)94)28-11-14-37-101-75(119)63(111-72(45-53-49-109-61-25-7-3-21-57(53)61)80(124)116-68(84(130)131)32-17-40-105-88(95)96)27-9-12-35-99-70(43-51-47-107-59-23-5-1-19-55(51)59)78(122)114-66(82(126)127)30-15-38-103-86(91)92/h1-8,19-26,47-50,63-73,99-100,107-112H,9-18,27-46H2,(H2,90,118)(H,101,119)(H,102,120)(H,113,121)(H,114,122)(H,115,123)(H,116,124)(H,117,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid?
(2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 1846.18 g/mol, XLogP of -0.11, 64 rotatable bonds, 32 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(5S)-6-[[(5S)-6-[(3-amino-3-oxopropyl)amino]-5-[[(2S)-2,6-bis[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 53325655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).