tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate

C53H85N7O12 — CID 170725092

IUPACtert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate
SMILESCOC(O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(O)C(NC(=O)OC(C)(C)C)[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C53H85N7O12/c1-34(2)32-39(56-43(62)40(33-36-22-16-14-17-23-36)57-44(63)41(58-48(67)71-51(7,8)9)35(3)37-24-18-15-19-25-37)42(61)55-38(26-20-21-29-54-47(66)70-50(4,5)6)45(64)60-30-27-53(28-31-60,46(65)69-13)59-49(68)72-52(10,11)12/h14-19,22-25,34-35,38-41,44,46,57,63,65H,20-21,26-33H2,1-13H3,(H,54,66)(H,55,61)(H,56,62)(H,58,67)(H,59,68)/t35-,38-,39-,40-,41?,44?,46?/m1/s1
InChIKeyVTSUWHBVNIXHGP-LEWGQAIGSA-N
MW1012.30 g/mol
LogP5.76
Rot. Bonds23

About tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate

tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate (PubChem CID 170725092) has the molecular formula C53H85N7O12 and a molecular weight of 1012.30 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate
PubChem CID170725092
Molecular FormulaC53H85N7O12
Molecular Weight1012.30 g/mol
Exact Mass1011.63
IUPAC Nametert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate
SMILESCOC(O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(O)C(NC(=O)OC(C)(C)C)[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C53H85N7O12/c1-34(2)32-39(56-43(62)40(33-36-22-16-14-17-23-36)57-44(63)41(58-48(67)71-51(7,8)9)35(3)37-24-18-15-19-25-37)42(61)55-38(26-20-21-29-54-47(66)70-50(4,5)6)45(64)60-30-27-53(28-31-60,46(65)69-13)59-49(68)72-52(10,11)12/h14-19,22-25,34-35,38-41,44,46,57,63,65H,20-21,26-33H2,1-13H3,(H,54,66)(H,55,61)(H,56,62)(H,58,67)(H,59,68)/t35-,38-,39-,40-,41?,44?,46?/m1/s1
InChIKeyVTSUWHBVNIXHGP-LEWGQAIGSA-N
XLogP5.76
TPSA255.22 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001012.30
LogP ≤ 55.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]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)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 146586395
methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 139367128
2-methoxyethyl 1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783357
7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-propan-2-yl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146586349
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperidin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137432996
methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 162525217
[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-(2-cyclopropylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 146586491
tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 146586393
methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
CID 139367144
[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 146586382
methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate
CID 137433045
methyl 7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167439455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate (CID 170725092) is tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate is COC(O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(O)C(NC(=O)OC(C)(C)C)[C@H](C)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate?
The InChIKey is VTSUWHBVNIXHGP-LEWGQAIGSA-N. The full InChI is InChI=1S/C53H85N7O12/c1-34(2)32-39(56-43(62)40(33-36-22-16-14-17-23-36)57-44(63)41(58-48(67)71-51(7,8)9)35(3)37-24-18-15-19-25-37)42(61)55-38(26-20-21-29-54-47(66)70-50(4,5)6)45(64)60-30-27-53(28-31-60,46(65)69-13)59-49(68)72-52(10,11)12/h14-19,22-25,34-35,38-41,44,46,57,63,65H,20-21,26-33H2,1-13H3,(H,54,66)(H,55,61)(H,56,62)(H,58,67)(H,59,68)/t35-,38-,39-,40-,41?,44?,46?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate?
tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate has a molecular weight of 1012.30 g/mol, XLogP of 5.76, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-hydroxy-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[4-[hydroxy(methoxy)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 170725092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).