(2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide

C50H62ClN13O8S2 — CID 10260568

About (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide

(2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide (PubChem CID 10260568) has the molecular formula C50H62ClN13O8S2 and a molecular weight of 1072.72 g/mol. Its IUPAC name is (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide
• PubChem CID: 10260568
• Molecular Formula: C50H62ClN13O8S2
• Molecular Weight: 1072.72 g/mol
• Exact Mass: 1071.40
• IUPAC Name: (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CS)NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C50H62ClN13O8S2/c1-28(2)43(50(72)63-41(26-74)49(71)60-37(44(53)66)22-33-24-55-27-57-33)64-45(67)36(8-5-17-52)59-47(69)39(21-31-23-56-35-7-4-3-6-34(31)35)62-46(68)38(20-30-15-18-54-19-16-30)61-48(70)40(25-73)58-42(65)14-11-29-9-12-32(51)13-10-29/h3-4,6-7,9-16,18-19,23-24,27-28,36-41,43,56,73-74H,5,8,17,20-22,25-26,52H2,1-2H3,(H2,53,66)(H,55,57)(H,58,65)(H,59,69)(H,60,71)(H,61,70)(H,62,68)(H,63,72)(H,64,67)/b14-11+/t36-,37-,38+,39+,40-,41-,43-/m0/s1
• InChIKey: NZQPEITVKZXBER-UAQRIRSVSA-N
• XLogP: 0.81
• TPSA: 330.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.72
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide (CID 10260568) is (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide is CC(C)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CS)NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide?

The InChIKey is NZQPEITVKZXBER-UAQRIRSVSA-N. The full InChI is InChI=1S/C50H62ClN13O8S2/c1-28(2)43(50(72)63-41(26-74)49(71)60-37(44(53)66)22-33-24-55-27-57-33)64-45(67)36(8-5-17-52)59-47(69)39(21-31-23-56-35-7-4-3-6-34(31)35)62-46(68)38(20-30-15-18-54-19-16-30)61-48(70)40(25-73)58-42(65)14-11-29-9-12-32(51)13-10-29/h3-4,6-7,9-16,18-19,23-24,27-28,36-41,43,56,73-74H,5,8,17,20-22,25-26,52H2,1-2H3,(H2,53,66)(H,55,57)(H,58,65)(H,59,69)(H,60,71)(H,61,70)(H,62,68)(H,63,72)(H,64,67)/b14-11+/t36-,37-,38+,39+,40-,41-,43-/m0/s1.

What are the key properties of (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide?

(2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide has a molecular weight of 1072.72 g/mol, XLogP of 0.81, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanamide is sourced from PubChem (CID 10260568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).