tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate

C39H55N7O11 — CID 137067330

IUPACtert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate
SMILESCNC(=O)CCCOc1ccc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)c2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C39H55N7O11/c1-37(2,3)55-31(49)22-28(33(51)42-25-16-18-27(19-17-25)54-20-12-15-29(47)40-10)44-30(48)23-41-32(50)24-13-11-14-26(21-24)43-34(45-35(52)56-38(4,5)6)46-36(53)57-39(7,8)9/h11,13-14,16-19,21,28H,12,15,20,22-23H2,1-10H3,(H,40,47)(H,41,50)(H,42,51)(H,44,48)(H2,43,45,46,52,53)/t28-/m0/s1
InChIKeyWONLBCMJBRFQKM-NDEPHWFRSA-N
MW797.91 g/mol
LogP4.21
Rot. Bonds14

About tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate

tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate (PubChem CID 137067330) has the molecular formula C39H55N7O11 and a molecular weight of 797.91 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate
PubChem CID137067330
Molecular FormulaC39H55N7O11
Molecular Weight797.91 g/mol
Exact Mass797.40
IUPAC Nametert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate
SMILESCNC(=O)CCCOc1ccc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)c2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C39H55N7O11/c1-37(2,3)55-31(49)22-28(33(51)42-25-16-18-27(19-17-25)54-20-12-15-29(47)40-10)44-30(48)23-41-32(50)24-13-11-14-26(21-24)43-34(45-35(52)56-38(4,5)6)46-36(53)57-39(7,8)9/h11,13-14,16-19,21,28H,12,15,20,22-23H2,1-10H3,(H,40,47)(H,41,50)(H,42,51)(H,44,48)(H2,43,45,46,52,53)/t28-/m0/s1
InChIKeyWONLBCMJBRFQKM-NDEPHWFRSA-N
XLogP4.21
TPSA240.95 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.91
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate with MolForge

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Related Compounds

ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate
CID 149176106
3-[2-[2-[2-[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 168852528
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate
CID 140613020
(3S)-6-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[[4-(3-methylbutoxy)phenyl]carbamoyl]-5-oxohexanoic acid
CID 153217455
(3S)-4-[4-[3-[[4-(3-acetylsulfanyl-3-methylbutoxy)-4-methylpentanoyl]amino]propoxy]anilino]-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 144789411
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid
CID 126657091
cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate
CID 156753704
tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate
CID 70209258
tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
CID 135353012
tert-butyl N-[3-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]carbamate
CID 8935828
4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane
CID 175451215

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate (CID 137067330) is tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate is CNC(=O)CCCOc1ccc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)c2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate?
The InChIKey is WONLBCMJBRFQKM-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H55N7O11/c1-37(2,3)55-31(49)22-28(33(51)42-25-16-18-27(19-17-25)54-20-12-15-29(47)40-10)44-30(48)23-41-32(50)24-13-11-14-26(21-24)43-34(45-35(52)56-38(4,5)6)46-36(53)57-39(7,8)9/h11,13-14,16-19,21,28H,12,15,20,22-23H2,1-10H3,(H,40,47)(H,41,50)(H,42,51)(H,44,48)(H2,43,45,46,52,53)/t28-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate?
tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate has a molecular weight of 797.91 g/mol, XLogP of 4.21, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate is sourced from PubChem (CID 137067330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).