(4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid

C45H70N10O14 — CID 78318696

About (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 78318696) has the molecular formula C45H70N10O14 and a molecular weight of 975.11 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 78318696
• Molecular Formula: C45H70N10O14
• Molecular Weight: 975.11 g/mol
• Exact Mass: 974.51
• IUPAC Name: (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C45H70N10O14/c1-25(2)19-28(47)39(63)50-30(15-16-36(57)58)43(67)54-33(22-37(59)60)41(65)48-23-35(56)55-18-10-14-34(55)45(69)51-29(13-8-9-17-46)42(66)53-32(21-27-11-6-5-7-12-27)44(68)52-31(20-26(3)4)40(64)49-24-38(61)62/h5-7,11-12,25-26,28-34H,8-10,13-24,46-47H2,1-4H3,(H,48,65)(H,49,64)(H,50,63)(H,51,69)(H,52,68)(H,53,66)(H,54,67)(H,57,58)(H,59,60)(H,61,62)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: GGEXPCLQSRHHFR-NXBWRCJVSA-N
• XLogP: -2.15
• TPSA: 387.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.11
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 78318696) is (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GGEXPCLQSRHHFR-NXBWRCJVSA-N. The full InChI is InChI=1S/C45H70N10O14/c1-25(2)19-28(47)39(63)50-30(15-16-36(57)58)43(67)54-33(22-37(59)60)41(65)48-23-35(56)55-18-10-14-34(55)45(69)51-29(13-8-9-17-46)42(66)53-32(21-27-11-6-5-7-12-27)44(68)52-31(20-26(3)4)40(64)49-24-38(61)62/h5-7,11-12,25-26,28-34H,8-10,13-24,46-47H2,1-4H3,(H,48,65)(H,49,64)(H,50,63)(H,51,69)(H,52,68)(H,53,66)(H,54,67)(H,57,58)(H,59,60)(H,61,62)/t28-,29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 975.11 g/mol, XLogP of -2.15, 31 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 78318696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).