(4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C70H104N22O14 — CID 175718913

About (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 175718913) has the molecular formula C70H104N22O14 and a molecular weight of 1477.74 g/mol. Its IUPAC name is (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 175718913
• Molecular Formula: C70H104N22O14
• Molecular Weight: 1477.74 g/mol
• Exact Mass: 1476.81
• IUPAC Name: (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C70H104N22O14/c71-29-9-6-18-49(62(99)88-53(27-28-58(94)95)64(101)89-54(68(105)106)22-13-33-81-70(77)78)84-60(97)51(20-8-11-31-73)87-67(104)57(37-44-39-79-40-83-44)92-66(103)56(36-43-38-82-48-17-5-4-16-46(43)48)91-63(100)52(21-12-32-80-69(75)76)85-61(98)50(19-7-10-30-72)86-65(102)55(35-42-23-25-45(93)26-24-42)90-59(96)47(74)34-41-14-2-1-3-15-41/h1-5,14-17,23-26,38-40,47,49-57,82,93H,6-13,18-22,27-37,71-74H2,(H,79,83)(H,84,97)(H,85,98)(H,86,102)(H,87,104)(H,88,99)(H,89,101)(H,90,96)(H,91,100)(H,92,103)(H,94,95)(H,105,106)(H4,75,76,80)(H4,77,78,81)/t47-,49+,50-,51+,52+,53-,54-,55-,56-,57-/m0/s1
• InChIKey: RXFXPNAXIHZGNB-BGVLNSAQSA-N
• XLogP: -3.00
• TPSA: 634.08 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 19
• Rotatable Bonds: 50
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.74
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 175718913) is (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is RXFXPNAXIHZGNB-BGVLNSAQSA-N. The full InChI is InChI=1S/C70H104N22O14/c71-29-9-6-18-49(62(99)88-53(27-28-58(94)95)64(101)89-54(68(105)106)22-13-33-81-70(77)78)84-60(97)51(20-8-11-31-73)87-67(104)57(37-44-39-79-40-83-44)92-66(103)56(36-43-38-82-48-17-5-4-16-46(43)48)91-63(100)52(21-12-32-80-69(75)76)85-61(98)50(19-7-10-30-72)86-65(102)55(35-42-23-25-45(93)26-24-42)90-59(96)47(74)34-41-14-2-1-3-15-41/h1-5,14-17,23-26,38-40,47,49-57,82,93H,6-13,18-22,27-37,71-74H2,(H,79,83)(H,84,97)(H,85,98)(H,86,102)(H,87,104)(H,88,99)(H,89,101)(H,90,96)(H,91,100)(H,92,103)(H,94,95)(H,105,106)(H4,75,76,80)(H4,77,78,81)/t47-,49+,50-,51+,52+,53-,54-,55-,56-,57-/m0/s1.

What are the key properties of (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 1477.74 g/mol, XLogP of -3.00, 50 rotatable bonds, 22 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175718913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).