(2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid

C87H137N13O20 — CID 158297488

IUPAC(2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid
SMILESCC.CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.CCCCCCC(=O)O
InChIInChI=1S/C33H45N5O9.C26H42N4O5.C19H30N4O4.C7H14O2.C2H6/c1-4-5-6-7-10-29(40)37-30(22(2)3)28(39)20-24(9-8-19-35-32(34)42)31(41)36-25-13-11-23(12-14-25)21-46-33(43)47-27-17-15-26(16-18-27)38(44)45;1-4-5-6-7-10-23(33)30-24(18(2)3)22(32)16-20(9-8-15-28-26(27)35)25(34)29-21-13-11-19(17-31)12-14-21;1-12(2)17(20)18(26)23-15(4-3-9-22-19(21)27)16(25)10-13-5-7-14(11-24)8-6-13;1-2-3-4-5-6-7(8)9;1-2/h11-18,22,24,30H,4-10,19-21H2,1-3H3,(H,36,41)(H,37,40)(H3,34,35,42);11-14,18,20,24,31H,4-10,15-17H2,1-3H3,(H,29,34)(H,30,33)(H3,27,28,35);5-8,12,15,17,24H,3-4,9-11,20H2,1-2H3,(H,23,26)(H3,21,22,27);2-6H2,1H3,(H,8,9);1-2H3/t24-,30+;20-,24+;15-,17-;;/m110../s1
InChIKeyGMBYPPFXFUGSNG-ITTBCJQCSA-N
MW1685.12 g/mol
LogP11.91
Rot. Bonds53

About (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid

(2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid (PubChem CID 158297488) has the molecular formula C87H137N13O20 and a molecular weight of 1685.12 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid
PubChem CID158297488
Molecular FormulaC87H137N13O20
Molecular Weight1685.12 g/mol
Exact Mass1684.01
IUPAC Name(2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid
SMILESCC.CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.CCCCCCC(=O)O
InChIInChI=1S/C33H45N5O9.C26H42N4O5.C19H30N4O4.C7H14O2.C2H6/c1-4-5-6-7-10-29(40)37-30(22(2)3)28(39)20-24(9-8-19-35-32(34)42)31(41)36-25-13-11-23(12-14-25)21-46-33(43)47-27-17-15-26(16-18-27)38(44)45;1-4-5-6-7-10-23(33)30-24(18(2)3)22(32)16-20(9-8-15-28-26(27)35)25(34)29-21-13-11-19(17-31)12-14-21;1-12(2)17(20)18(26)23-15(4-3-9-22-19(21)27)16(25)10-13-5-7-14(11-24)8-6-13;1-2-3-4-5-6-7(8)9;1-2/h11-18,22,24,30H,4-10,19-21H2,1-3H3,(H,36,41)(H,37,40)(H3,34,35,42);11-14,18,20,24,31H,4-10,15-17H2,1-3H3,(H,29,34)(H,30,33)(H3,27,28,35);5-8,12,15,17,24H,3-4,9-11,20H2,1-2H3,(H,23,26)(H3,21,22,27);2-6H2,1H3,(H,8,9);1-2H3/t24-,30+;20-,24+;15-,17-;;/m110../s1
InChIKeyGMBYPPFXFUGSNG-ITTBCJQCSA-N
XLogP11.91
TPSA544.52 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001685.12
LogP ≤ 511.91
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid with MolForge

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate
CID 161295303
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157273647
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
[9-[15-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamoyl]-4-oxononan-3-yl]amino]-12,15-dioxopentadecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate
CID 158914041
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163839948
tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
CID 175647845
2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163384667
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid?
The IUPAC name of (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid (CID 158297488) is (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid?
The canonical SMILES for (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid is CC.CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.CCCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.CCCCCCC(=O)O.
What is the InChIKey of (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid?
The InChIKey is GMBYPPFXFUGSNG-ITTBCJQCSA-N. The full InChI is InChI=1S/C33H45N5O9.C26H42N4O5.C19H30N4O4.C7H14O2.C2H6/c1-4-5-6-7-10-29(40)37-30(22(2)3)28(39)20-24(9-8-19-35-32(34)42)31(41)36-25-13-11-23(12-14-25)21-46-33(43)47-27-17-15-26(16-18-27)38(44)45;1-4-5-6-7-10-23(33)30-24(18(2)3)22(32)16-20(9-8-15-28-26(27)35)25(34)29-21-13-11-19(17-31)12-14-21;1-12(2)17(20)18(26)23-15(4-3-9-22-19(21)27)16(25)10-13-5-7-14(11-24)8-6-13;1-2-3-4-5-6-7(8)9;1-2/h11-18,22,24,30H,4-10,19-21H2,1-3H3,(H,36,41)(H,37,40)(H3,34,35,42);11-14,18,20,24,31H,4-10,15-17H2,1-3H3,(H,29,34)(H,30,33)(H3,27,28,35);5-8,12,15,17,24H,3-4,9-11,20H2,1-2H3,(H,23,26)(H3,21,22,27);2-6H2,1H3,(H,8,9);1-2H3/t24-,30+;20-,24+;15-,17-;;/m110../s1.
What are the key properties of (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid?
(2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid has a molecular weight of 1685.12 g/mol, XLogP of 11.91, 53 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid is sourced from PubChem (CID 158297488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).