tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate

C40H56N6O8 — CID 53318328

IUPACtert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H56N6O8/c1-40(2,3)54-39(51)42-18-17-33(44-36(48)34(25-27-11-5-4-6-12-27)45-37(49)46-21-23-52-24-22-46)35(47)41-19-20-43-38(50)53-26-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h7-10,13-16,27,32-34H,4-6,11-12,17-26H2,1-3H3,(H,41,47)(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t33-,34-/m0/s1
InChIKeyIBLRQAPJNRQYMK-HEVIKAOCSA-N
MW748.92 g/mol
LogP4.42
Rot. Bonds14

About tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate

tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate (PubChem CID 53318328) has the molecular formula C40H56N6O8 and a molecular weight of 748.92 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate
PubChem CID53318328
Molecular FormulaC40H56N6O8
Molecular Weight748.92 g/mol
Exact Mass748.42
IUPAC Nametert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H56N6O8/c1-40(2,3)54-39(51)42-18-17-33(44-36(48)34(25-27-11-5-4-6-12-27)45-37(49)46-21-23-52-24-22-46)35(47)41-19-20-43-38(50)53-26-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h7-10,13-16,27,32-34H,4-6,11-12,17-26H2,1-3H3,(H,41,47)(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t33-,34-/m0/s1
InChIKeyIBLRQAPJNRQYMK-HEVIKAOCSA-N
XLogP4.42
TPSA176.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.92
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11377525
N-[(2S)-3-cycloheptyl-1-(ethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 59414130
(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 58671512
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclohexyl-1-[[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10842200
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
9H-fluoren-9-ylmethyl N-[1-[[1-[[6-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]amino]-6-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71312617
tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
CID 170915432
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate (CID 53318328) is tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate?
The InChIKey is IBLRQAPJNRQYMK-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H56N6O8/c1-40(2,3)54-39(51)42-18-17-33(44-36(48)34(25-27-11-5-4-6-12-27)45-37(49)46-21-23-52-24-22-46)35(47)41-19-20-43-38(50)53-26-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h7-10,13-16,27,32-34H,4-6,11-12,17-26H2,1-3H3,(H,41,47)(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t33-,34-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate?
tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate has a molecular weight of 748.92 g/mol, XLogP of 4.42, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 53318328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).