2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C27H44N10O11S — CID 123870792

IUPAC2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESNCC(=O)NCC(=O)NCC(=O)NC(CSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O)C(N)=O
InChIInChI=1S/C27H44N10O11S/c28-10-19(38)31-11-20(39)32-12-21(40)33-17(26(29)47)16-49-18-9-23(42)37(27(18)48)2-1-30-22(41)13-34-3-5-35(14-24(43)44)7-8-36(6-4-34)15-25(45)46/h9,17,42,48H,1-8,10-16,28H2,(H2,29,47)(H,30,41)(H,31,38)(H,32,39)(H,33,40)(H,43,44)(H,45,46)
InChIKeyACFNTVPWEFAVDI-UHFFFAOYSA-N
MW716.77 g/mol
LogP-5.64
Rot. Bonds19

About 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 123870792) has the molecular formula C27H44N10O11S and a molecular weight of 716.77 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID123870792
Molecular FormulaC27H44N10O11S
Molecular Weight716.77 g/mol
Exact Mass716.29
IUPAC Name2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESNCC(=O)NCC(=O)NCC(=O)NC(CSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O)C(N)=O
InChIInChI=1S/C27H44N10O11S/c28-10-19(38)31-11-20(39)32-12-21(40)33-17(26(29)47)16-49-18-9-23(42)37(27(18)48)2-1-30-22(41)13-34-3-5-35(14-24(43)44)7-8-36(6-4-34)15-25(45)46/h9,17,42,48H,1-8,10-16,28H2,(H2,29,47)(H,30,41)(H,31,38)(H,32,39)(H,33,40)(H,43,44)(H,45,46)
InChIKeyACFNTVPWEFAVDI-UHFFFAOYSA-N
XLogP-5.64
TPSA315.22 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 5-5.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Related Compounds

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2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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2-amino-5-[[1-(carboxymethylamino)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57255987
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
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2-[[2-Acetamido-3-[1-[3-[[6-amino-5-[2,6-bis(propanoylamino)hexanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoyl]amino]-6-aminohexanamide
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N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 123870792) is 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is NCC(=O)NCC(=O)NCC(=O)NC(CSc1cc(O)n(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O)C(N)=O.
What is the InChIKey of 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is ACFNTVPWEFAVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N10O11S/c28-10-19(38)31-11-20(39)32-12-21(40)33-17(26(29)47)16-49-18-9-23(42)37(27(18)48)2-1-30-22(41)13-34-3-5-35(14-24(43)44)7-8-36(6-4-34)15-25(45)46/h9,17,42,48H,1-8,10-16,28H2,(H2,29,47)(H,30,41)(H,31,38)(H,32,39)(H,33,40)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 716.77 g/mol, XLogP of -5.64, 19 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[3-[3-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 123870792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).