(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C37H55N9O17 — CID 155859196

About (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155859196) has the molecular formula C37H55N9O17 and a molecular weight of 897.89 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155859196
• Molecular Formula: C37H55N9O17
• Molecular Weight: 897.89 g/mol
• Exact Mass: 897.37
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H55N9O17/c1-17-10-12-39-29(17)35(60)40-11-4-3-6-21(43-30(55)19(38)14-26(49)50)36(61)46-13-5-7-24(46)34(59)45-23(16-28(53)54)33(58)42-20(8-9-25(47)48)31(56)44-22(15-27(51)52)32(57)41-18(2)37(62)63/h12,17-24,29H,3-11,13-16,38H2,1-2H3,(H,40,60)(H,41,57)(H,42,58)(H,43,55)(H,44,56)(H,45,59)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,62,63)/t17-,18+,19+,20+,21+,22+,23+,24+,29-/m1/s1
• InChIKey: GXNVUPVJPFTBLU-SXGYBMSWSA-N
• XLogP: -4.11
• TPSA: 419.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.89
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 155859196) is (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@@H](N)CC(=O)O)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GXNVUPVJPFTBLU-SXGYBMSWSA-N. The full InChI is InChI=1S/C37H55N9O17/c1-17-10-12-39-29(17)35(60)40-11-4-3-6-21(43-30(55)19(38)14-26(49)50)36(61)46-13-5-7-24(46)34(59)45-23(16-28(53)54)33(58)42-20(8-9-25(47)48)31(56)44-22(15-27(51)52)32(57)41-18(2)37(62)63/h12,17-24,29H,3-11,13-16,38H2,1-2H3,(H,40,60)(H,41,57)(H,42,58)(H,43,55)(H,44,56)(H,45,59)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,62,63)/t17-,18+,19+,20+,21+,22+,23+,24+,29-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 897.89 g/mol, XLogP of -4.11, 27 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155859196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).