(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid

C47H69N7O18S2 — CID 10996785

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCCS(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)OCCS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C47H69N7O18S2/c1-30(2)28-36(52-40(58)33(54-46(65)72-47(3,4)5)18-12-13-23-49-45(64)71-25-27-74(68,69)32-16-10-7-11-17-32)42(60)53-37(29-55)43(61)50-34(19-21-38(48)56)41(59)51-35(44(62)63)20-22-39(57)70-24-26-73(66,67)31-14-8-6-9-15-31/h6-11,14-17,30,33-37,55H,12-13,18-29H2,1-5H3,(H2,48,56)(H,49,64)(H,50,61)(H,51,59)(H,52,58)(H,53,60)(H,54,65)(H,62,63)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyBXYSDYGWIDQBMD-LTLCPEALSA-N
MW1084.23 g/mol
LogP0.38
Rot. Bonds32

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid (PubChem CID 10996785) has the molecular formula C47H69N7O18S2 and a molecular weight of 1084.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid
PubChem CID10996785
Molecular FormulaC47H69N7O18S2
Molecular Weight1084.23 g/mol
Exact Mass1083.41
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCCS(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)OCCS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C47H69N7O18S2/c1-30(2)28-36(52-40(58)33(54-46(65)72-47(3,4)5)18-12-13-23-49-45(64)71-25-27-74(68,69)32-16-10-7-11-17-32)42(60)53-37(29-55)43(61)50-34(19-21-38(48)56)41(59)51-35(44(62)63)20-22-39(57)70-24-26-73(66,67)31-14-8-6-9-15-31/h6-11,14-17,30,33-37,55H,12-13,18-29H2,1-5H3,(H2,48,56)(H,49,64)(H,50,61)(H,51,59)(H,52,58)(H,53,60)(H,54,65)(H,62,63)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyBXYSDYGWIDQBMD-LTLCPEALSA-N
XLogP0.38
TPSA388.26 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.23
LogP ≤ 50.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11049014
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 89339422
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(phenylmethoxycarbonylamino)ethoxy]pentanoic acid
CID 175969101
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707030
(2S)-2-[2-(benzenesulfonyl)ethoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 171512682
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 174936293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid (CID 10996785) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCCS(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)OCCS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid?
The InChIKey is BXYSDYGWIDQBMD-LTLCPEALSA-N. The full InChI is InChI=1S/C47H69N7O18S2/c1-30(2)28-36(52-40(58)33(54-46(65)72-47(3,4)5)18-12-13-23-49-45(64)71-25-27-74(68,69)32-16-10-7-11-17-32)42(60)53-37(29-55)43(61)50-34(19-21-38(48)56)41(59)51-35(44(62)63)20-22-39(57)70-24-26-73(66,67)31-14-8-6-9-15-31/h6-11,14-17,30,33-37,55H,12-13,18-29H2,1-5H3,(H2,48,56)(H,49,64)(H,50,61)(H,51,59)(H,52,58)(H,53,60)(H,54,65)(H,62,63)/t33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid has a molecular weight of 1084.23 g/mol, XLogP of 0.38, 32 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[2-(benzenesulfonyl)ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 10996785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).