1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide

C49H54N10O9 — CID 142373048

About 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide

1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide (PubChem CID 142373048) has the molecular formula C49H54N10O9 and a molecular weight of 927.03 g/mol. Its IUPAC name is 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 142373048
• Molecular Formula: C49H54N10O9
• Molecular Weight: 927.03 g/mol
• Exact Mass: 926.41
• IUPAC Name: 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide
• SMILES: C[C@@H]([C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)NC1(C(=O)NCc2ccccc2)CC1c1c[nH]c2ccccc12)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)CN
• InChI: InChI=1S/C49H54N10O9/c1-28(58(2)41(62)24-50)42(44(64)52-26-33-22-39(60)45(68-33)59-19-18-40(61)55-48(59)67)56-43(63)38(21-30-16-17-31-12-6-7-13-32(31)20-30)54-47(66)57-49(46(65)53-25-29-10-4-3-5-11-29)23-36(49)35-27-51-37-15-9-8-14-34(35)37/h3-20,27-28,33,36,38-39,42,45,51,60H,21-26,50H2,1-2H3,(H,52,64)(H,53,65)(H,56,63)(H2,54,57,66)(H,55,61,67)/t28-,33+,36?,38-,39+,42-,45+,49?/m0/s1
• InChIKey: CLBUPXCSFLQBNK-ZBDKVEPDSA-N
• XLogP: 1.38
• TPSA: 274.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.03
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide?

The IUPAC name of 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide (CID 142373048) is 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide?

The canonical SMILES for 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide is C[C@@H]([C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)NC1(C(=O)NCc2ccccc2)CC1c1c[nH]c2ccccc12)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)CN.

What is the InChIKey of 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide?

The InChIKey is CLBUPXCSFLQBNK-ZBDKVEPDSA-N. The full InChI is InChI=1S/C49H54N10O9/c1-28(58(2)41(62)24-50)42(44(64)52-26-33-22-39(60)45(68-33)59-19-18-40(61)55-48(59)67)56-43(63)38(21-30-16-17-31-12-6-7-13-32(31)20-30)54-47(66)57-49(46(65)53-25-29-10-4-3-5-11-29)23-36(49)35-27-51-37-15-9-8-14-34(35)37/h3-20,27-28,33,36,38-39,42,45,51,60H,21-26,50H2,1-2H3,(H,52,64)(H,53,65)(H,56,63)(H2,54,57,66)(H,55,61,67)/t28-,33+,36?,38-,39+,42-,45+,49?/m0/s1.

What are the key properties of 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide?

1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 927.03 g/mol, XLogP of 1.38, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]-N-benzyl-2-(1H-indol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142373048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).