tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate

C60H75N11O10 — CID 171639823

IUPACtert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccc(NCCNC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C60H75N11O10/c1-5-51(73)63-34-36-66-57(77)71-56(61)65-31-13-21-49(54(75)68-37-39-23-29-43(72)30-24-39)69-55(76)52(40-15-7-6-8-16-40)41-25-27-42(28-26-41)62-33-35-64-53(74)50(70-59(79)81-60(2,3)4)22-14-32-67-58(78)80-38-48-46-19-11-9-17-44(46)45-18-10-12-20-47(45)48/h6-12,15-20,23-30,48-50,52,62,72H,5,13-14,21-22,31-38H2,1-4H3,(H,63,73)(H,64,74)(H,67,78)(H,68,75)(H,69,76)(H,70,79)(H4,61,65,66,71,77)/t49-,50-,52?/m1/s1
InChIKeyAHCRCAJQTKYGFR-QRYRSOPFSA-N
MW1110.33 g/mol
LogP5.99
Rot. Bonds27

About tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 171639823) has the molecular formula C60H75N11O10 and a molecular weight of 1110.33 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate
PubChem CID171639823
Molecular FormulaC60H75N11O10
Molecular Weight1110.33 g/mol
Exact Mass1109.57
IUPAC Nametert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccc(NCCNC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C60H75N11O10/c1-5-51(73)63-34-36-66-57(77)71-56(61)65-31-13-21-49(54(75)68-37-39-23-29-43(72)30-24-39)69-55(76)52(40-15-7-6-8-16-40)41-25-27-42(28-26-41)62-33-35-64-53(74)50(70-59(79)81-60(2,3)4)22-14-32-67-58(78)80-38-48-46-19-11-9-17-44(46)45-18-10-12-20-47(45)48/h6-12,15-20,23-30,48-50,52,62,72H,5,13-14,21-22,31-38H2,1-4H3,(H,63,73)(H,64,74)(H,67,78)(H,68,75)(H,69,76)(H,70,79)(H4,61,65,66,71,77)/t49-,50-,52?/m1/s1
InChIKeyAHCRCAJQTKYGFR-QRYRSOPFSA-N
XLogP5.99
TPSA304.83 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001110.33
LogP ≤ 55.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate
CID 171639549
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639998
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639571
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate
CID 176814456
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175615345
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882
N-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 162659744
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[[3,4-dioxo-2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethylamino]cyclobuten-1-yl]amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639759
2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175615308
2-[4-[2-[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyloxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175614481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate (CID 171639823) is tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1ccc(NCCNC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is AHCRCAJQTKYGFR-QRYRSOPFSA-N. The full InChI is InChI=1S/C60H75N11O10/c1-5-51(73)63-34-36-66-57(77)71-56(61)65-31-13-21-49(54(75)68-37-39-23-29-43(72)30-24-39)69-55(76)52(40-15-7-6-8-16-40)41-25-27-42(28-26-41)62-33-35-64-53(74)50(70-59(79)81-60(2,3)4)22-14-32-67-58(78)80-38-48-46-19-11-9-17-44(46)45-18-10-12-20-47(45)48/h6-12,15-20,23-30,48-50,52,62,72H,5,13-14,21-22,31-38H2,1-4H3,(H,63,73)(H,64,74)(H,67,78)(H,68,75)(H,69,76)(H,70,79)(H4,61,65,66,71,77)/t49-,50-,52?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 1110.33 g/mol, XLogP of 5.99, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 171639823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).