(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid

C70H82FN7O18S — CID 161299456

About (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid

(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid (PubChem CID 161299456) has the molecular formula C70H82FN7O18S and a molecular weight of 1360.52 g/mol. Its IUPAC name is (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid.

Molecular Properties

• Compound Name: (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid
• PubChem CID: 161299456
• Molecular Formula: C70H82FN7O18S
• Molecular Weight: 1360.52 g/mol
• Exact Mass: 1359.54
• IUPAC Name: (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid
• SMILES: COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc3ccccc3c2)C(N)=O)cc1
• InChI: InChI=1S/C70H82FN7O18S/c1-96-55-24-26-56(27-25-55)97(94,95)78-60(40-65(87)88)62(82)39-49(23-29-64(85)86)69(92)76-42-54(80)36-50(32-43-12-11-16-52(71)33-43)70(93)77-59(37-51-41-75-58-19-7-6-18-57(51)58)61(81)38-48(22-28-63(83)84)68(91)73-30-9-2-3-17-53(79)35-46(66(72)89)15-8-10-31-74-67(90)47-21-20-44-13-4-5-14-45(44)34-47/h4-7,11-14,16,18-21,24-27,33-34,41,46,48-50,59-60,75,78H,2-3,8-10,15,17,22-23,28-32,35-40,42H2,1H3,(H2,72,89)(H,73,91)(H,74,90)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88)/t46-,48-,49-,50-,59+,60-/m1/s1
• InChIKey: IWPVGKSSTWVBIF-SYKJNMMYSA-N
• XLogP: 6.47
• TPSA: 410.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1360.52
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?

The IUPAC name of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid (CID 161299456) is (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid.

What is the SMILES notation for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?

The canonical SMILES for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid is COc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)C[C@@H](CCCCNC(=O)c2ccc3ccccc3c2)C(N)=O)cc1.

What is the InChIKey of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?

The InChIKey is IWPVGKSSTWVBIF-SYKJNMMYSA-N. The full InChI is InChI=1S/C70H82FN7O18S/c1-96-55-24-26-56(27-25-55)97(94,95)78-60(40-65(87)88)62(82)39-49(23-29-64(85)86)69(92)76-42-54(80)36-50(32-43-12-11-16-52(71)33-43)70(93)77-59(37-51-41-75-58-19-7-6-18-57(51)58)61(81)38-48(22-28-63(83)84)68(91)73-30-9-2-3-17-53(79)35-46(66(72)89)15-8-10-31-74-67(90)47-21-20-44-13-4-5-14-45(44)34-47/h4-7,11-14,16,18-21,24-27,33-34,41,46,48-50,59-60,75,78H,2-3,8-10,15,17,22-23,28-32,35-40,42H2,1H3,(H2,72,89)(H,73,91)(H,74,90)(H,76,92)(H,77,93)(H,83,84)(H,85,86)(H,87,88)/t46-,48-,49-,50-,59+,60-/m1/s1.

What are the key properties of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid?

(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid has a molecular weight of 1360.52 g/mol, XLogP of 6.47, 45 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(naphthalene-2-carbonylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-[(4-methoxyphenyl)sulfonylamino]-4-oxononanedioic acid is sourced from PubChem (CID 161299456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).