(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C45H77N11O15S — CID 10148197

About (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 10148197) has the molecular formula C45H77N11O15S and a molecular weight of 1044.24 g/mol. Its IUPAC name is (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10148197
• Molecular Formula: C45H77N11O15S
• Molecular Weight: 1044.24 g/mol
• Exact Mass: 1043.53
• IUPAC Name: (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C45H77N11O15S/c1-9-24(8)36(55-38(63)26(12-13-34(60)61)50-41(66)29(19-57)52-37(62)25(46)17-32(47)58)43(68)51-28(16-22(4)5)39(64)53-30(20-72)44(69)56-14-10-11-31(56)42(67)48-18-33(59)49-27(15-21(2)3)40(65)54-35(23(6)7)45(70)71/h21-31,35-36,57,72H,9-20,46H2,1-8H3,(H2,47,58)(H,48,67)(H,49,59)(H,50,66)(H,51,68)(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,60,61)(H,70,71)/t24-,25-,26-,27-,28-,29-,30-,31-,35-,36-/m0/s1
• InChIKey: WUMFCWLJDGQYLY-GWONSAOZSA-N
• XLogP: -3.64
• TPSA: 417.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.24
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 10148197) is (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is WUMFCWLJDGQYLY-GWONSAOZSA-N. The full InChI is InChI=1S/C45H77N11O15S/c1-9-24(8)36(55-38(63)26(12-13-34(60)61)50-41(66)29(19-57)52-37(62)25(46)17-32(47)58)43(68)51-28(16-22(4)5)39(64)53-30(20-72)44(69)56-14-10-11-31(56)42(67)48-18-33(59)49-27(15-21(2)3)40(65)54-35(23(6)7)45(70)71/h21-31,35-36,57,72H,9-20,46H2,1-8H3,(H2,47,58)(H,48,67)(H,49,59)(H,50,66)(H,51,68)(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,60,61)(H,70,71)/t24-,25-,26-,27-,28-,29-,30-,31-,35-,36-/m0/s1.

What are the key properties of (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1044.24 g/mol, XLogP of -3.64, 32 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10148197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).