benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate

C41H44N6O6 — CID 122191049

IUPACbenzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
SMILESC[C@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)OCc1ccccc1
InChIInChI=1S/C41H44N6O6/c1-24(48)36(41(52)53-23-25-10-3-2-4-11-25)45-38(49)32(20-26-22-43-30-14-7-5-12-27(26)30)42-18-17-33-37-29(28-13-6-8-15-31(28)44-37)21-35-39(50)46-19-9-16-34(46)40(51)47(33)35/h2-8,10-15,22,24,32-36,42-44,48H,9,16-21,23H2,1H3,(H,45,49)/t24-,32-,33-,34-,35-,36-/m0/s1
InChIKeyUHSKMILEIYUTIE-SAHBWUQYSA-N
MW716.84 g/mol
LogP3.65
Rot. Bonds12

About benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate

benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate (PubChem CID 122191049) has the molecular formula C41H44N6O6 and a molecular weight of 716.84 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
PubChem CID122191049
Molecular FormulaC41H44N6O6
Molecular Weight716.84 g/mol
Exact Mass716.33
IUPAC Namebenzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
SMILESC[C@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)OCc1ccccc1
InChIInChI=1S/C41H44N6O6/c1-24(48)36(41(52)53-23-25-10-3-2-4-11-25)45-38(49)32(20-26-22-43-30-14-7-5-12-27(26)30)42-18-17-33-37-29(28-13-6-8-15-31(28)44-37)21-35-39(50)46-19-9-16-34(46)40(51)47(33)35/h2-8,10-15,22,24,32-36,42-44,48H,9,16-21,23H2,1H3,(H,45,49)/t24-,32-,33-,34-,35-,36-/m0/s1
InChIKeyUHSKMILEIYUTIE-SAHBWUQYSA-N
XLogP3.65
TPSA159.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.84
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate with MolForge

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Related Compounds

(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-tryptophanyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460215
Statine deriv. 14
CID 5327526
Statine deriv. 46
CID 5327531
3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-quinolin-4-yl-1,3-oxazolidin-2-one
CID 44439843
L-Valinamide, N-((phenylmethoxy)carbonyl)-L-tryptophyl-N-(2-hydroxy-4-((2-((2-hydroxy-4-methoxy-1-(2-methylpropyl)-4-oxobutyl)amino)-1-methyl-2-oxoethyl)amino)-1-(2-methylpropyl)-4-oxobutyl)-, stereoisomer
CID 465695
(S)-2-((2S,5S,11bR)-2-(benzyloxycarbonyl)-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carboxamido)-3-phenylpropanoic acid
CID 10030842
(S)-2-[((5R,11bS)-2-Benzyloxycarbonylamino-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carbonyl)-amino]-3-phenyl-propionic acid
CID 10076650
8-(3-Methyl-2-pyridin-3-yl-indol-1-yl)-octanoic acid (3S,5R)-1-carboxymethyl-3-((S)-1-carboxy-3-phenyl-propylamino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl ester
CID 10327694
(2R)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 10745561
(2R)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 10769315
methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 10769565
methyl (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 11801355

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
The IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate (CID 122191049) is benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate is C[C@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
The InChIKey is UHSKMILEIYUTIE-SAHBWUQYSA-N. The full InChI is InChI=1S/C41H44N6O6/c1-24(48)36(41(52)53-23-25-10-3-2-4-11-25)45-38(49)32(20-26-22-43-30-14-7-5-12-27(26)30)42-18-17-33-37-29(28-13-6-8-15-31(28)44-37)21-35-39(50)46-19-9-16-34(46)40(51)47(33)35/h2-8,10-15,22,24,32-36,42-44,48H,9,16-21,23H2,1H3,(H,45,49)/t24-,32-,33-,34-,35-,36-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate?
benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate has a molecular weight of 716.84 g/mol, XLogP of 3.65, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[[(2S)-2-[2-[(1S,12S,15S)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraen-12-yl]ethylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 122191049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).