(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C53H83N15O16 — CID 73334739

About (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 73334739) has the molecular formula C53H83N15O16 and a molecular weight of 1186.34 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 73334739
• Molecular Formula: C53H83N15O16
• Molecular Weight: 1186.34 g/mol
• Exact Mass: 1185.61
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C53H83N15O16/c1-7-26(4)41(50(81)67-42(28(6)70)52(83)84)66-45(76)33(14-10-18-58-53(56)57)61-44(75)34(16-17-40(72)73)62-46(77)35(20-25(2)3)63-48(79)37(22-39(55)71)64-47(78)36(21-29-23-59-32-13-9-8-12-30(29)32)65-49(80)38-15-11-19-68(38)51(82)27(5)60-43(74)31(54)24-69/h8-9,12-13,23,25-28,31,33-38,41-42,59,69-70H,7,10-11,14-22,24,54H2,1-6H3,(H2,55,71)(H,60,74)(H,61,75)(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,66,76)(H,67,81)(H,72,73)(H,83,84)(H4,56,57,58)/t26-,27-,28+,31-,33-,34-,35-,36-,37-,38-,41-,42-/m0/s1
• InChIKey: STOZIKYHKOKNEE-REHYGMSPSA-N
• XLogP: -4.73
• TPSA: 517.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.34
LogP ≤ 5	-4.73
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 (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 73334739) is (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is STOZIKYHKOKNEE-REHYGMSPSA-N. The full InChI is InChI=1S/C53H83N15O16/c1-7-26(4)41(50(81)67-42(28(6)70)52(83)84)66-45(76)33(14-10-18-58-53(56)57)61-44(75)34(16-17-40(72)73)62-46(77)35(20-25(2)3)63-48(79)37(22-39(55)71)64-47(78)36(21-29-23-59-32-13-9-8-12-30(29)32)65-49(80)38-15-11-19-68(38)51(82)27(5)60-43(74)31(54)24-69/h8-9,12-13,23,25-28,31,33-38,41-42,59,69-70H,7,10-11,14-22,24,54H2,1-6H3,(H2,55,71)(H,60,74)(H,61,75)(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,66,76)(H,67,81)(H,72,73)(H,83,84)(H4,56,57,58)/t26-,27-,28+,31-,33-,34-,35-,36-,37-,38-,41-,42-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1186.34 g/mol, XLogP of -4.73, 35 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 73334739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).