N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide

C67H99N21O8 — CID 72708770

About N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide

N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide (PubChem CID 72708770) has the molecular formula C67H99N21O8 and a molecular weight of 1326.67 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide
• PubChem CID: 72708770
• Molecular Formula: C67H99N21O8
• Molecular Weight: 1326.67 g/mol
• Exact Mass: 1325.80
• IUPAC Name: N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide
• SMILES: CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C67H99N21O8/c1-2-3-4-5-6-7-8-30-57(89)76-31-16-15-27-51(58(69)90)83-62(94)55(36-42-39-81-49-25-13-10-21-45(42)49)87-60(92)53(29-19-34-79-67(74)75)85-64(96)56(37-43-40-82-50-26-14-11-22-46(43)50)88-61(93)52(28-18-33-78-66(72)73)84-63(95)54(35-41-38-80-48-24-12-9-20-44(41)48)86-59(91)47(68)23-17-32-77-65(70)71/h9-14,20-22,24-26,38-40,47,51-56,80-82H,2-8,15-19,23,27-37,68H2,1H3,(H2,69,90)(H,76,89)(H,83,94)(H,84,95)(H,85,96)(H,86,91)(H,87,92)(H,88,93)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t47-,51+,52-,53-,54+,55+,56-/m1/s1
• InChIKey: QCIZGHOBBIFMCU-UBCXNWLPSA-N
• XLogP: 1.47
• TPSA: 513.38 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.67
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	12

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 N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide?

The IUPAC name of N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide (CID 72708770) is N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide.

What is the SMILES notation for N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide?

The canonical SMILES for N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide is CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide?

The InChIKey is QCIZGHOBBIFMCU-UBCXNWLPSA-N. The full InChI is InChI=1S/C67H99N21O8/c1-2-3-4-5-6-7-8-30-57(89)76-31-16-15-27-51(58(69)90)83-62(94)55(36-42-39-81-49-25-13-10-21-45(42)49)87-60(92)53(29-19-34-79-67(74)75)85-64(96)56(37-43-40-82-50-26-14-11-22-46(43)50)88-61(93)52(28-18-33-78-66(72)73)84-63(95)54(35-41-38-80-48-24-12-9-20-44(41)48)86-59(91)47(68)23-17-32-77-65(70)71/h9-14,20-22,24-26,38-40,47,51-56,80-82H,2-8,15-19,23,27-37,68H2,1H3,(H2,69,90)(H,76,89)(H,83,94)(H,84,95)(H,85,96)(H,86,91)(H,87,92)(H,88,93)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t47-,51+,52-,53-,54+,55+,56-/m1/s1.

What are the key properties of N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide?

N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide has a molecular weight of 1326.67 g/mol, XLogP of 1.47, 44 rotatable bonds, 18 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]decanamide is sourced from PubChem (CID 72708770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).