[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate

C75H127N11O11S — CID 138496736

About [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate

[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate (PubChem CID 138496736) has the molecular formula C75H127N11O11S and a molecular weight of 1390.97 g/mol. Its IUPAC name is [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 138496736
• Molecular Formula: C75H127N11O11S
• Molecular Weight: 1390.97 g/mol
• Exact Mass: 1389.94
• IUPAC Name: [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate
• SMILES: CCCC(CC)CN(C)[C@H](C(=O)N[C@H](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](Cc1ccc(OC(=O)N2CCC(Cn3nnc4c3CC(CCCN)C3CCCCCCCCC(C4)C3)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)C(C)C)C(C)C
• InChI: InChI=1S/C75H127N11O11S/c1-14-25-53(16-3)47-82(10)68(50(6)7)73(90)78-67(49(4)5)74(91)83(11)69(51(8)15-2)65(95-12)46-66(87)85-39-24-29-63(85)70(96-13)52(9)71(88)77-62(72(89)80-98(93,94)60-34-35-60)43-54-30-32-59(33-31-54)97-75(92)84-40-36-55(37-41-84)48-86-64-45-58(28-23-38-76)57-27-22-20-18-17-19-21-26-56(42-57)44-61(64)79-81-86/h30-33,49-53,55-58,60,62-63,65,67-70H,14-29,34-48,76H2,1-13H3,(H,77,88)(H,78,90)(H,80,89)/t51-,52+,53?,56?,57?,58?,62-,63-,65+,67-,68-,69-,70+/m0/s1
• InChIKey: DDNRDYARYPMALW-ZBOFHTTLSA-N
• XLogP: 9.88
• TPSA: 270.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.97
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate (CID 138496736) is [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate is CCCC(CC)CN(C)[C@H](C(=O)N[C@H](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](Cc1ccc(OC(=O)N2CCC(Cn3nnc4c3CC(CCCN)C3CCCCCCCCC(C4)C3)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)C(C)C)C(C)C.

What is the InChIKey of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate?

The InChIKey is DDNRDYARYPMALW-ZBOFHTTLSA-N. The full InChI is InChI=1S/C75H127N11O11S/c1-14-25-53(16-3)47-82(10)68(50(6)7)73(90)78-67(49(4)5)74(91)83(11)69(51(8)15-2)65(95-12)46-66(87)85-39-24-29-63(85)70(96-13)52(9)71(88)77-62(72(89)80-98(93,94)60-34-35-60)43-54-30-32-59(33-31-54)97-75(92)84-40-36-55(37-41-84)48-86-64-45-58(28-23-38-76)57-27-22-20-18-17-19-21-26-56(42-57)44-61(64)79-81-86/h30-33,49-53,55-58,60,62-63,65,67-70H,14-29,34-48,76H2,1-13H3,(H,77,88)(H,78,90)(H,80,89)/t51-,52+,53?,56?,57?,58?,62-,63-,65+,67-,68-,69-,70+/m0/s1.

What are the key properties of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate?

[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1390.97 g/mol, XLogP of 9.88, 34 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-ethylpentyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-[[9-(3-aminopropyl)-4,5,6-triazatricyclo[8.8.1.03,7]nonadeca-3(7),4-dien-6-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138496736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).