(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C46H79N11O18 — CID 10213725

About (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 10213725) has the molecular formula C46H79N11O18 and a molecular weight of 1074.20 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 10213725
• Molecular Formula: C46H79N11O18
• Molecular Weight: 1074.20 g/mol
• Exact Mass: 1073.56
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)C(C)C
• InChI: InChI=1S/C46H79N11O18/c1-8-23(6)35(55-44(72)36(24(7)60)56-37(65)25(48)12-9-10-14-47)43(71)52-29(19-58)40(68)49-26(16-21(2)3)38(66)50-27(17-32(61)62)39(67)54-34(22(4)5)42(70)51-28(18-33(63)64)45(73)57-15-11-13-31(57)41(69)53-30(20-59)46(74)75/h21-31,34-36,58-60H,8-20,47-48H2,1-7H3,(H,49,68)(H,50,66)(H,51,70)(H,52,71)(H,53,69)(H,54,67)(H,55,72)(H,56,65)(H,61,62)(H,63,64)(H,74,75)/t23-,24+,25-,26-,27-,28-,29-,30-,31-,34-,35-,36-/m0/s1
• InChIKey: SNSUVDDMGNHZBF-VFRCXOLDSA-N
• XLogP: -5.54
• TPSA: 477.74 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.20
LogP ≤ 5	-5.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 10213725) is (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)C(C)C.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SNSUVDDMGNHZBF-VFRCXOLDSA-N. The full InChI is InChI=1S/C46H79N11O18/c1-8-23(6)35(55-44(72)36(24(7)60)56-37(65)25(48)12-9-10-14-47)43(71)52-29(19-58)40(68)49-26(16-21(2)3)38(66)50-27(17-32(61)62)39(67)54-34(22(4)5)42(70)51-28(18-33(63)64)45(73)57-15-11-13-31(57)41(69)53-30(20-59)46(74)75/h21-31,34-36,58-60H,8-20,47-48H2,1-7H3,(H,49,68)(H,50,66)(H,51,70)(H,52,71)(H,53,69)(H,54,67)(H,55,72)(H,56,65)(H,61,62)(H,63,64)(H,74,75)/t23-,24+,25-,26-,27-,28-,29-,30-,31-,34-,35-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1074.20 g/mol, XLogP of -5.54, 34 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10213725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).