2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 158253937) has the molecular formula C78H117F2N7O17S and a molecular weight of 1494.89 g/mol. Its IUPAC name is 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name	2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID	158253937
Molecular Formula	C78H117F2N7O17S
Molecular Weight	1494.89 g/mol
Exact Mass	1493.82
IUPAC Name	2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1c(F)cccc1F)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C78H117F2N7O17S/c1-15-49(8)71(85(12)75(98)57(47(4)5)39-63(90)70(48(6)7)84(10)11)64(101-13)40-67(92)87-43-54(38-61(87)72(102-14)50(9)73(96)82-34-31-55-58(79)23-21-24-59(55)80)104-77(100)103-44-52-29-27-51(28-30-52)36-62(89)60(25-18-19-26-66(81)91)83-74(97)56(46(2)3)37-53(88)22-17-16-20-35-86-68(93)41-65(76(86)99)105-45-78(32-33-78)42-69(94)95/h21,23-24,27-30,46-50,54,56-57,60-61,64-65,70-72H,15-20,22,25-26,31-45H2,1-14H3,(H2,81,91)(H,82,96)(H,83,97)(H,94,95)/t49-,50+,54-,56-,57-,60-,61-,64+,65?,70-,71-,72+/m0/s1
InChIKey	GHAWVNKWBATKPN-QCELOINASA-N
XLogP	9.24
TPSA	325.03 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	48
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.89
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (CID 158253937) is 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1c(F)cccc1F)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

The InChIKey is GHAWVNKWBATKPN-QCELOINASA-N. The full InChI is InChI=1S/C78H117F2N7O17S/c1-15-49(8)71(85(12)75(98)57(47(4)5)39-63(90)70(48(6)7)84(10)11)64(101-13)40-67(92)87-43-54(38-61(87)72(102-14)50(9)73(96)82-34-31-55-58(79)23-21-24-59(55)80)104-77(100)103-44-52-29-27-51(28-30-52)36-62(89)60(25-18-19-26-66(81)91)83-74(97)56(46(2)3)37-53(88)22-17-16-20-35-86-68(93)41-65(76(86)99)105-45-78(32-33-78)42-69(94)95/h21,23-24,27-30,46-50,54,56-57,60-61,64-65,70-72H,15-20,22,25-26,31-45H2,1-14H3,(H2,81,91)(H,82,96)(H,83,97)(H,94,95)/t49-,50+,54-,56-,57-,60-,61-,64+,65?,70-,71-,72+/m0/s1.

What are the key properties of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

Where does this data come from?

All data for 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 158253937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).