prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate

C57H78N12O13 — CID 158482216

About prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate

prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate (PubChem CID 158482216) has the molecular formula C57H78N12O13 and a molecular weight of 1139.32 g/mol. Its IUPAC name is prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate
• PubChem CID: 158482216
• Molecular Formula: C57H78N12O13
• Molecular Weight: 1139.32 g/mol
• Exact Mass: 1138.58
• IUPAC Name: prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate
• SMILES: C=CCOC(=O)NCCCC[C@H](NC(=O)CNC(=O)CC)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)NCC(N)=O
• InChI: InChI=1S/C57H78N12O13/c1-6-29-82-57(81)60-27-15-14-21-41(63-49(73)35-61-48(72)7-2)53(77)67(4)45(31-37-17-10-8-11-18-37)55(79)66(3)36-50(74)64-42(30-39-23-25-40(70)26-24-39)54(78)68(5)46(32-38-19-12-9-13-20-38)56(80)69-28-16-22-44(69)52(76)65-43(33-58)51(75)62-34-47(59)71/h6,8-13,17-20,23-26,41-46,70H,1,7,14-16,21-22,27-36,58H2,2-5H3,(H2,59,71)(H,60,81)(H,61,72)(H,62,75)(H,63,73)(H,64,74)(H,65,76)/t41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: HHQRTBYLHDCTRV-JSHGGYKJSA-N
• XLogP: -0.85
• TPSA: 354.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.32
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate?

The IUPAC name of prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate (CID 158482216) is prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate?

The canonical SMILES for prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate is C=CCOC(=O)NCCCC[C@H](NC(=O)CNC(=O)CC)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)NCC(N)=O.

What is the InChIKey of prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate?

The InChIKey is HHQRTBYLHDCTRV-JSHGGYKJSA-N. The full InChI is InChI=1S/C57H78N12O13/c1-6-29-82-57(81)60-27-15-14-21-41(63-49(73)35-61-48(72)7-2)53(77)67(4)45(31-37-17-10-8-11-18-37)55(79)66(3)36-50(74)64-42(30-39-23-25-40(70)26-24-39)54(78)68(5)46(32-38-19-12-9-13-20-38)56(80)69-28-16-22-44(69)52(76)65-43(33-58)51(75)62-34-47(59)71/h6,8-13,17-20,23-26,41-46,70H,1,7,14-16,21-22,27-36,58H2,2-5H3,(H2,59,71)(H,60,81)(H,61,72)(H,62,75)(H,63,73)(H,64,74)(H,65,76)/t41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate?

prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate has a molecular weight of 1139.32 g/mol, XLogP of -0.85, 32 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(5S)-6-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-6-oxo-5-[[2-(propanoylamino)acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 158482216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).