[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C72H100N10O15 — CID 172948286

About [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 172948286) has the molecular formula C72H100N10O15 and a molecular weight of 1345.65 g/mol. Its IUPAC name is [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 172948286
• Molecular Formula: C72H100N10O15
• Molecular Weight: 1345.65 g/mol
• Exact Mass: 1344.74
• IUPAC Name: [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(C)C
• InChI: InChI=1S/C72H100N10O15/c1-15-42(6)62(57(94-13)37-59(84)82-35-23-30-56(82)64(95-14)43(7)65(86)74-44(8)63(85)48-24-17-16-18-25-48)80(11)70(91)60(40(2)3)79-69(90)61(41(4)5)81(12)72(93)97-38-47-31-33-49(34-32-47)77-68(89)55(36-58(73)83)78-67(88)45(9)75-66(87)46(10)76-71(92)96-39-54-52-28-21-19-26-50(52)51-27-20-22-29-53(51)54/h16-22,24-29,31-34,40-46,54-57,60-64,85H,15,23,30,35-39H2,1-14H3,(H2,73,83)(H,74,86)(H,75,87)(H,76,92)(H,77,89)(H,78,88)(H,79,90)/t42-,43+,44+,45-,46-,55-,56-,57?,60-,61-,62-,63+,64+/m0/s1
• InChIKey: QUPCAVIHYAEHLZ-FGQLTCABSA-N
• XLogP: 6.31
• TPSA: 335.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 172948286) is [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is QUPCAVIHYAEHLZ-FGQLTCABSA-N. The full InChI is InChI=1S/C72H100N10O15/c1-15-42(6)62(57(94-13)37-59(84)82-35-23-30-56(82)64(95-14)43(7)65(86)74-44(8)63(85)48-24-17-16-18-25-48)80(11)70(91)60(40(2)3)79-69(90)61(41(4)5)81(12)72(93)97-38-47-31-33-49(34-32-47)77-68(89)55(36-58(73)83)78-67(88)45(9)75-66(87)46(10)76-71(92)96-39-54-52-28-21-19-26-50(52)51-27-20-22-29-53(51)54/h16-22,24-29,31-34,40-46,54-57,60-64,85H,15,23,30,35-39H2,1-14H3,(H2,73,83)(H,74,86)(H,75,87)(H,76,92)(H,77,89)(H,78,88)(H,79,90)/t42-,43+,44+,45-,46-,55-,56-,57?,60-,61-,62-,63+,64+/m0/s1.

What are the key properties of [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1345.65 g/mol, XLogP of 6.31, 33 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 172948286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).