1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C43H72N6O8 — CID 155109904

About 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 155109904) has the molecular formula C43H72N6O8 and a molecular weight of 801.08 g/mol. Its IUPAC name is 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 155109904
• Molecular Formula: C43H72N6O8
• Molecular Weight: 801.08 g/mol
• Exact Mass: 800.54
• IUPAC Name: 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: C/C=C(/C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)CN)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C43H72N6O8/c1-14-28(6)38(48(11)42(53)36(26(2)3)46-41(52)37(27(4)5)47(9)10)34(55-12)24-35(50)49-22-18-21-33(49)39(56-13)30(8)40(51)45-32(43(54)57-29(7)25-44)23-31-19-16-15-17-20-31/h14-17,19-20,26-27,29-30,32-34,36-39H,18,21-25,44H2,1-13H3,(H,45,51)(H,46,52)/b28-14-/t29?,30-,32?,33+,34-,36+,37+,38+,39-/m1/s1
• InChIKey: YNAZHPPLRGHLLL-JHUUKLAHSA-N
• XLogP: 3.17
• TPSA: 172.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.08
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 155109904) is 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is C/C=C(/C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)CN)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is YNAZHPPLRGHLLL-JHUUKLAHSA-N. The full InChI is InChI=1S/C43H72N6O8/c1-14-28(6)38(48(11)42(53)36(26(2)3)46-41(52)37(27(4)5)47(9)10)34(55-12)24-35(50)49-22-18-21-33(49)39(56-13)30(8)40(51)45-32(43(54)57-29(7)25-44)23-31-19-16-15-17-20-31/h14-17,19-20,26-27,29-30,32-34,36-39H,18,21-25,44H2,1-13H3,(H,45,51)(H,46,52)/b28-14-/t29?,30-,32?,33+,34-,36+,37+,38+,39-/m1/s1.

What are the key properties of 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 801.08 g/mol, XLogP of 3.17, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-2-yl 2-[[(2R,3R)-3-[(2S)-1-[(Z,3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhept-5-enoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155109904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).