1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide

C54H92N10O10 — CID 174191702

About 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide

1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide (PubChem CID 174191702) has the molecular formula C54H92N10O10 and a molecular weight of 1041.39 g/mol. Its IUPAC name is 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide
• PubChem CID: 174191702
• Molecular Formula: C54H92N10O10
• Molecular Weight: 1041.39 g/mol
• Exact Mass: 1040.70
• IUPAC Name: 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide
• SMILES: CCCCC(C)(C)NC(=O)C1CCN(C(=O)CCC(=O)NC(C(=O)NCC(=O)Nc2ccc(C[C@@H](CN)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)CN)cc2)C(C)C)CC1
• InChI: InChI=1S/C54H92N10O10/c1-12-14-25-54(7,8)61-52(71)38-23-27-63(28-24-38)45(67)22-21-43(65)60-48(34(3)4)53(72)57-33-44(66)58-39-19-17-37(18-20-39)29-40(31-55)59-51(70)36(6)50(74-11)41-16-15-26-64(41)46(68)30-42(73-10)49(35(5)13-2)62(9)47(69)32-56/h17-20,34-36,38,40-42,48-50H,12-16,21-33,55-56H2,1-11H3,(H,57,72)(H,58,66)(H,59,70)(H,60,65)(H,61,71)/t35-,36+,40-,41-,42+,48?,49?,50+/m0/s1
• InChIKey: RNQATYFDXLGOEG-AICOKZEWSA-N
• XLogP: 2.85
• TPSA: 276.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.39
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide (CID 174191702) is 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide is CCCCC(C)(C)NC(=O)C1CCN(C(=O)CCC(=O)NC(C(=O)NCC(=O)Nc2ccc(C[C@@H](CN)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)CN)cc2)C(C)C)CC1.

What is the InChIKey of 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide?

The InChIKey is RNQATYFDXLGOEG-AICOKZEWSA-N. The full InChI is InChI=1S/C54H92N10O10/c1-12-14-25-54(7,8)61-52(71)38-23-27-63(28-24-38)45(67)22-21-43(65)60-48(34(3)4)53(72)57-33-44(66)58-39-19-17-37(18-20-39)29-40(31-55)59-51(70)36(6)50(74-11)41-16-15-26-64(41)46(68)30-42(73-10)49(35(5)13-2)62(9)47(69)32-56/h17-20,34-36,38,40-42,48-50H,12-16,21-33,55-56H2,1-11H3,(H,57,72)(H,58,66)(H,59,70)(H,60,65)(H,61,71)/t35-,36+,40-,41-,42+,48?,49?,50+/m0/s1.

What are the key properties of 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide?

1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide has a molecular weight of 1041.39 g/mol, XLogP of 2.85, 30 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[[2-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-N-(2-methylhexan-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 174191702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).