(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C44H73N15O16 — CID 10170542

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 10170542) has the molecular formula C44H73N15O16 and a molecular weight of 1068.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 10170542
• Molecular Formula: C44H73N15O16
• Molecular Weight: 1068.16 g/mol
• Exact Mass: 1067.54
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C44H73N15O16/c1-18(2)11-25(53-35(66)23(45)12-22-16-49-17-51-22)37(68)52-24(9-8-10-50-44(47)48)36(67)54-26(13-29(46)61)38(69)55-27(14-30(62)63)40(71)59-34(21(7)60)42(73)56-28(15-31(64)65)39(70)57-32(19(3)4)41(72)58-33(20(5)6)43(74)75/h16-21,23-28,32-34,60H,8-15,45H2,1-7H3,(H2,46,61)(H,49,51)(H,52,68)(H,53,66)(H,54,67)(H,55,69)(H,56,73)(H,57,70)(H,58,72)(H,59,71)(H,62,63)(H,64,65)(H,74,75)(H4,47,48,50)/t21-,23+,24+,25+,26+,27+,28+,32+,33+,34+/m1/s1
• InChIKey: BMUFVUNFCHQSJV-CIUHFGDQSA-N
• XLogP: -6.14
• TPSA: 527.12 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.16
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 10170542) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is BMUFVUNFCHQSJV-CIUHFGDQSA-N. The full InChI is InChI=1S/C44H73N15O16/c1-18(2)11-25(53-35(66)23(45)12-22-16-49-17-51-22)37(68)52-24(9-8-10-50-44(47)48)36(67)54-26(13-29(46)61)38(69)55-27(14-30(62)63)40(71)59-34(21(7)60)42(73)56-28(15-31(64)65)39(70)57-32(19(3)4)41(72)58-33(20(5)6)43(74)75/h16-21,23-28,32-34,60H,8-15,45H2,1-7H3,(H2,46,61)(H,49,51)(H,52,68)(H,53,66)(H,54,67)(H,55,69)(H,56,73)(H,57,70)(H,58,72)(H,59,71)(H,62,63)(H,64,65)(H,74,75)(H4,47,48,50)/t21-,23+,24+,25+,26+,27+,28+,32+,33+,34+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1068.16 g/mol, XLogP of -6.14, 34 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10170542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).