(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C45H70N14O12 — CID 11686714

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 11686714) has the molecular formula C45H70N14O12 and a molecular weight of 999.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 11686714
• Molecular Formula: C45H70N14O12
• Molecular Weight: 999.14 g/mol
• Exact Mass: 998.53
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
• InChI: InChI=1S/C45H70N14O12/c1-5-23(4)36(59-40(66)31(19-34(47)62)55-37(63)27-12-8-16-50-27)43(69)57-32(21-60)41(67)58-35(22(2)3)42(68)56-30(18-24-20-52-26-11-7-6-10-25(24)26)39(65)53-28(14-15-33(46)61)38(64)54-29(44(70)71)13-9-17-51-45(48)49/h6-7,10-11,20,22-23,27-32,35-36,50,52,60H,5,8-9,12-19,21H2,1-4H3,(H2,46,61)(H2,47,62)(H,53,65)(H,54,64)(H,55,63)(H,56,68)(H,57,69)(H,58,67)(H,59,66)(H,70,71)(H4,48,49,51)/t23-,27-,28-,29-,30-,31-,32-,35-,36-/m0/s1
• InChIKey: RJOBWGTYEKGDDG-WEVFVQOXSA-N
• XLogP: -4.17
• TPSA: 439.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.14
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	13

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 (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 11686714) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is RJOBWGTYEKGDDG-WEVFVQOXSA-N. The full InChI is InChI=1S/C45H70N14O12/c1-5-23(4)36(59-40(66)31(19-34(47)62)55-37(63)27-12-8-16-50-27)43(69)57-32(21-60)41(67)58-35(22(2)3)42(68)56-30(18-24-20-52-26-11-7-6-10-25(24)26)39(65)53-28(14-15-33(46)61)38(64)54-29(44(70)71)13-9-17-51-45(48)49/h6-7,10-11,20,22-23,27-32,35-36,50,52,60H,5,8-9,12-19,21H2,1-4H3,(H2,46,61)(H2,47,62)(H,53,65)(H,54,64)(H,55,63)(H,56,68)(H,57,69)(H,58,67)(H,59,66)(H,70,71)(H4,48,49,51)/t23-,27-,28-,29-,30-,31-,32-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 999.14 g/mol, XLogP of -4.17, 30 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 11686714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).