prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C53H82N6O10 — CID 88998689

About prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 88998689) has the molecular formula C53H82N6O10 and a molecular weight of 963.27 g/mol. Its IUPAC name is prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 88998689
• Molecular Formula: C53H82N6O10
• Molecular Weight: 963.27 g/mol
• Exact Mass: 962.61
• IUPAC Name: prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: C=C(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=C)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C53H82N6O10/c1-15-36(8)49(56(11)38(10)47(33(2)3)55-52(65)48(34(4)5)57(12)43(60)26-20-17-21-29-59-44(61)27-28-45(59)62)42(67-13)32-46(63)58-30-22-25-41(58)50(68-14)37(9)51(64)54-40(53(66)69-35(6)7)31-39-23-18-16-19-24-39/h16,18-19,23-24,27-28,33-34,36-37,40-42,47-50H,6,10,15,17,20-22,25-26,29-32H2,1-5,7-9,11-14H3,(H,54,64)(H,55,65)/t36-,37+,40-,41-,42+,47-,48-,49?,50+/m0/s1
• InChIKey: FBHQGXYTYQQYNI-DPVGTYFRSA-N
• XLogP: 5.81
• TPSA: 184.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.27
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 88998689) is prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is C=C(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=C)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is FBHQGXYTYQQYNI-DPVGTYFRSA-N. The full InChI is InChI=1S/C53H82N6O10/c1-15-36(8)49(56(11)38(10)47(33(2)3)55-52(65)48(34(4)5)57(12)43(60)26-20-17-21-29-59-44(61)27-28-45(59)62)42(67-13)32-46(63)58-30-22-25-41(58)50(68-14)37(9)51(64)54-40(53(66)69-35(6)7)31-39-23-18-16-19-24-39/h16,18-19,23-24,27-28,33-34,36-37,40-42,47-50H,6,10,15,17,20-22,25-26,29-32H2,1-5,7-9,11-14H3,(H,54,64)(H,55,65)/t36-,37+,40-,41-,42+,47-,48-,49?,50+/m0/s1.

What are the key properties of prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 963.27 g/mol, XLogP of 5.81, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-4-methylpent-1-en-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 88998689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).