(2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide

C78H128N10O16 — CID 129093476

About (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide

(2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide (PubChem CID 129093476) has the molecular formula C78H128N10O16 and a molecular weight of 1461.94 g/mol. Its IUPAC name is (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide
• PubChem CID: 129093476
• Molecular Formula: C78H128N10O16
• Molecular Weight: 1461.94 g/mol
• Exact Mass: 1460.95
• IUPAC Name: (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide
• SMILES: CC[C@H](CCC(C)[C@H](NC(=O)N1CCO[C@@H](C)C1)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)N1CCOC[C@H]1C)C(C)C
• InChI: InChI=1S/C78H128N10O16/c1-17-50(5)69(63(99-13)43-65(91)87-35-25-31-61(87)71(101-15)54(9)73(93)79-59(46-89)41-56-27-21-19-22-28-56)83(11)76(96)68(82-77(97)85-37-40-104-53(8)45-85)51(6)33-34-58(18-2)70(84(12)75(95)67(49(3)4)81-78(98)86-38-39-103-48-52(86)7)64(100-14)44-66(92)88-36-26-32-62(88)72(102-16)55(10)74(94)80-60(47-90)42-57-29-23-20-24-30-57/h19-24,27-30,49-55,58-64,67-72,89-90H,17-18,25-26,31-48H2,1-16H3,(H,79,93)(H,80,94)(H,81,98)(H,82,97)/t50-,51?,52+,53-,54+,55+,58+,59-,60-,61-,62-,63+,64+,67-,68-,69-,70-,71+,72+/m0/s1
• InChIKey: KZIGLAULXMPHGA-JJZYXWSMSA-N
• XLogP: 5.92
• TPSA: 299.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.94
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide?

The IUPAC name of (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide (CID 129093476) is (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide.

What is the SMILES notation for (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide?

The canonical SMILES for (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide is CC[C@H](CCC(C)[C@H](NC(=O)N1CCO[C@@H](C)C1)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)N1CCOC[C@H]1C)C(C)C.

What is the InChIKey of (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide?

The InChIKey is KZIGLAULXMPHGA-JJZYXWSMSA-N. The full InChI is InChI=1S/C78H128N10O16/c1-17-50(5)69(63(99-13)43-65(91)87-35-25-31-61(87)71(101-15)54(9)73(93)79-59(46-89)41-56-27-21-19-22-28-56)83(11)76(96)68(82-77(97)85-37-40-104-53(8)45-85)51(6)33-34-58(18-2)70(84(12)75(95)67(49(3)4)81-78(98)86-38-39-103-48-52(86)7)64(100-14)44-66(92)88-36-26-32-62(88)72(102-16)55(10)74(94)80-60(47-90)42-57-29-23-20-24-30-57/h19-24,27-30,49-55,58-64,67-72,89-90H,17-18,25-26,31-48H2,1-16H3,(H,79,93)(H,80,94)(H,81,98)(H,82,97)/t50-,51?,52+,53-,54+,55+,58+,59-,60-,61-,62-,63+,64+,67-,68-,69-,70-,71+,72+/m0/s1.

What are the key properties of (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide?

(2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide has a molecular weight of 1461.94 g/mol, XLogP of 5.92, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,6R,7S,8R)-6-ethyl-10-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-8-methoxy-3-methyl-7-[methyl-[(2S)-3-methyl-2-[[(3R)-3-methylmorpholine-4-carbonyl]amino]butanoyl]amino]-1,10-dioxodecan-2-yl]-2-methylmorpholine-4-carboxamide is sourced from PubChem (CID 129093476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).