(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C38H51N9O6 — CID 176814270

IUPAC(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccc(OCCCN)cc1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C38H51N9O6/c1-2-33(49)41-20-21-43-38(52)46-37(40)42-19-5-9-32(35(50)44-23-26-10-14-30(48)15-11-26)45-36(51)34(47-24-28-7-3-4-8-29(28)25-47)27-12-16-31(17-13-27)53-22-6-18-39/h3-4,7-8,10-17,32,34,48H,2,5-6,9,18-25,39H2,1H3,(H,41,49)(H,44,50)(H,45,51)(H4,40,42,43,46,52)/t32-,34+/m1/s1
InChIKeyMUVIMVUMFXLIFN-CWTKIQHKSA-N
MW729.88 g/mol
LogP1.90
Rot. Bonds19

About (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 176814270) has the molecular formula C38H51N9O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
PubChem CID176814270
Molecular FormulaC38H51N9O6
Molecular Weight729.88 g/mol
Exact Mass729.40
IUPAC Name(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccc(OCCCN)cc1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C38H51N9O6/c1-2-33(49)41-20-21-43-38(52)46-37(40)42-19-5-9-32(35(50)44-23-26-10-14-30(48)15-11-26)45-36(51)34(47-24-28-7-3-4-8-29(28)25-47)27-12-16-31(17-13-27)53-22-6-18-39/h3-4,7-8,10-17,32,34,48H,2,5-6,9,18-25,39H2,1H3,(H,41,49)(H,44,50)(H,45,51)(H4,40,42,43,46,52)/t32-,34+/m1/s1
InChIKeyMUVIMVUMFXLIFN-CWTKIQHKSA-N
XLogP1.90
TPSA225.53 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 51.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[4-[2-[[6-[2-[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]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176814365
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 176814439
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)-2-[[2-[4-[3-[2-(2-aminoethoxy)ethoxy]propyl]phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
CID 176814515
tert-butyl N-[6-[3-[3-[(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]-N-methylanilino]propylamino]-6-oxohexyl]carbamate
CID 176814509
2-[4-[2-[2-[3-[3-[3-[(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]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176814436
2-[4-[2-[2-[(2R,5R)-5-[2-[3-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]propylamino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176814491
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide
CID 171640043
2-[4-[2-[[6-[3-[3-[(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]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176814419
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
2-[4-[2-[6-[[2-[3-[3-[(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]anilino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177373517
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639571

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
The IUPAC name of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 176814270) is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.
What is the SMILES notation for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
The canonical SMILES for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccc(OCCCN)cc1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
The InChIKey is MUVIMVUMFXLIFN-CWTKIQHKSA-N. The full InChI is InChI=1S/C38H51N9O6/c1-2-33(49)41-20-21-43-38(52)46-37(40)42-19-5-9-32(35(50)44-23-26-10-14-30(48)15-11-26)45-36(51)34(47-24-28-7-3-4-8-29(28)25-47)27-12-16-31(17-13-27)53-22-6-18-39/h3-4,7-8,10-17,32,34,48H,2,5-6,9,18-25,39H2,1H3,(H,41,49)(H,44,50)(H,45,51)(H4,40,42,43,46,52)/t32-,34+/m1/s1.
What are the key properties of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 729.88 g/mol, XLogP of 1.90, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 176814270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).