tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H66N4O6 — CID 69175619

IUPACtert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCCn1ccc2ccc(C[C@@H](C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@H](C(=O)NCC3CC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C40H66N4O6/c1-25(2)31(20-29-14-15-30-16-18-44(34(30)21-29)17-11-19-49-10)22-33(35(45)23-32(26(3)4)37(46)41-24-28-12-13-28)42-38(47)36(27(5)6)43-39(48)50-40(7,8)9/h14-16,18,21,25-28,31-33,35-36,45H,11-13,17,19-20,22-24H2,1-10H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32-,33-,35-,36-/m0/s1
InChIKeyMJPVHNXQORKBKV-VTDRKZPZSA-N
MW698.99 g/mol
LogP6.47
Rot. Bonds20

About tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 69175619) has the molecular formula C40H66N4O6 and a molecular weight of 698.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID69175619
Molecular FormulaC40H66N4O6
Molecular Weight698.99 g/mol
Exact Mass698.50
IUPAC Nametert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCCn1ccc2ccc(C[C@@H](C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@H](C(=O)NCC3CC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C40H66N4O6/c1-25(2)31(20-29-14-15-30-16-18-44(34(30)21-29)17-11-19-49-10)22-33(35(45)23-32(26(3)4)37(46)41-24-28-12-13-28)42-38(47)36(27(5)6)43-39(48)50-40(7,8)9/h14-16,18,21,25-28,31-33,35-36,45H,11-13,17,19-20,22-24H2,1-10H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32-,33-,35-,36-/m0/s1
InChIKeyMJPVHNXQORKBKV-VTDRKZPZSA-N
XLogP6.47
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

1-[[(3R,5S,6R,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamoyloxy]ethyl 2-methylpropanoate
CID 69175637
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 59630986
(5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 67595757
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692
tert-butyl N-[(3S,5S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 70837904
3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
CID 23626758
tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate
CID 59849017
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
(2S,4S,5S,7S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-hydroxy-7-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
CID 91281289
tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate
CID 67710295
4-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 68783294

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 69175619) is tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COCCCn1ccc2ccc(C[C@@H](C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@H](C(=O)NCC3CC3)C(C)C)C(C)C)cc21.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MJPVHNXQORKBKV-VTDRKZPZSA-N. The full InChI is InChI=1S/C40H66N4O6/c1-25(2)31(20-29-14-15-30-16-18-44(34(30)21-29)17-11-19-49-10)22-33(35(45)23-32(26(3)4)37(46)41-24-28-12-13-28)42-38(47)36(27(5)6)43-39(48)50-40(7,8)9/h14-16,18,21,25-28,31-33,35-36,45H,11-13,17,19-20,22-24H2,1-10H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32-,33-,35-,36-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 698.99 g/mol, XLogP of 6.47, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3S,5S,6S,8S)-8-(cyclopropylmethylcarbamoyl)-6-hydroxy-3-[[1-(3-methoxypropyl)indol-6-yl]methyl]-2,9-dimethyldecan-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69175619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).