(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C74H101N21O10 — CID 44572827

IUPAC(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C74H101N21O10/c1-3-42(2)63(71(103)90-58(29-17-33-83-74(80)81)67(99)94-62(72(104)105)37-46-41-87-55-26-11-7-21-50(46)55)95-70(102)61(36-45-40-86-54-25-10-6-20-49(45)54)92-65(97)56(27-13-15-31-76)89-68(100)59(34-43-38-84-52-23-8-4-18-47(43)52)93-69(101)60(35-44-39-85-53-24-9-5-19-48(44)53)91-66(98)57(28-16-32-82-73(78)79)88-64(96)51(77)22-12-14-30-75/h4-11,18-21,23-26,38-42,51,56-63,84-87H,3,12-17,22,27-37,75-77H2,1-2H3,(H,88,96)(H,89,100)(H,90,103)(H,91,98)(H,92,97)(H,93,101)(H,94,99)(H,95,102)(H,104,105)(H4,78,79,82)(H4,80,81,83)/t42-,51-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyBZOACNYPVODTND-IMLVQKBXSA-N
MW1444.76 g/mol
LogP2.00
Rot. Bonds43

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 44572827) has the molecular formula C74H101N21O10 and a molecular weight of 1444.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID44572827
Molecular FormulaC74H101N21O10
Molecular Weight1444.76 g/mol
Exact Mass1443.80
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C74H101N21O10/c1-3-42(2)63(71(103)90-58(29-17-33-83-74(80)81)67(99)94-62(72(104)105)37-46-41-87-55-26-11-7-21-50(46)55)95-70(102)61(36-45-40-86-54-25-10-6-20-49(45)54)92-65(97)56(27-13-15-31-76)89-68(100)59(34-43-38-84-52-23-8-4-18-47(43)52)93-69(101)60(35-44-39-85-53-24-9-5-19-48(44)53)91-66(98)57(28-16-32-82-73(78)79)88-64(96)51(77)22-12-14-30-75/h4-11,18-21,23-26,38-42,51,56-63,84-87H,3,12-17,22,27-37,75-77H2,1-2H3,(H,88,96)(H,89,100)(H,90,103)(H,91,98)(H,92,97)(H,93,101)(H,94,99)(H,95,102)(H,104,105)(H4,78,79,82)(H4,80,81,83)/t42-,51-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyBZOACNYPVODTND-IMLVQKBXSA-N
XLogP2.00
TPSA535.12 Ų
H-Bond Donors22
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.76
LogP ≤ 52.00
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 44572827) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BZOACNYPVODTND-IMLVQKBXSA-N. The full InChI is InChI=1S/C74H101N21O10/c1-3-42(2)63(71(103)90-58(29-17-33-83-74(80)81)67(99)94-62(72(104)105)37-46-41-87-55-26-11-7-21-50(46)55)95-70(102)61(36-45-40-86-54-25-10-6-20-49(45)54)92-65(97)56(27-13-15-31-76)89-68(100)59(34-43-38-84-52-23-8-4-18-47(43)52)93-69(101)60(35-44-39-85-53-24-9-5-19-48(44)53)91-66(98)57(28-16-32-82-73(78)79)88-64(96)51(77)22-12-14-30-75/h4-11,18-21,23-26,38-42,51,56-63,84-87H,3,12-17,22,27-37,75-77H2,1-2H3,(H,88,96)(H,89,100)(H,90,103)(H,91,98)(H,92,97)(H,93,101)(H,94,99)(H,95,102)(H,104,105)(H4,78,79,82)(H4,80,81,83)/t42-,51-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1444.76 g/mol, XLogP of 2.00, 43 rotatable bonds, 22 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 44572827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).