(2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid

C35H57N11O18S2 — CID 59029655

IUPAC(2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
SMILESNCCOCCNC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(=O)NCC(=O)N1
InChIInChI=1S/C35H57N11O18S2/c36-3-9-64-10-4-37-25(48)12-40-33(60)21-19-65-66-20-22(34(61)41-14-28(51)43-21)42-27(50)13-39-26(49)11-38-24(47)2-1-23(35(62)63)46(7-5-44(15-29(52)53)16-30(54)55)8-6-45(17-31(56)57)18-32(58)59/h21-23H,1-20,36H2,(H,37,48)(H,38,47)(H,39,49)(H,40,60)(H,41,61)(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,62,63)/t21-,22-,23-/m0/s1
InChIKeyBZLPJBGLNUUROL-VABKMULXSA-N
MW984.03 g/mol
LogP-7.61
Rot. Bonds32

About (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid

(2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid (PubChem CID 59029655) has the molecular formula C35H57N11O18S2 and a molecular weight of 984.03 g/mol. Its IUPAC name is (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
PubChem CID59029655
Molecular FormulaC35H57N11O18S2
Molecular Weight984.03 g/mol
Exact Mass983.33
IUPAC Name(2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
SMILESNCCOCCNC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(=O)NCC(=O)N1
InChIInChI=1S/C35H57N11O18S2/c36-3-9-64-10-4-37-25(48)12-40-33(60)21-19-65-66-20-22(34(61)41-14-28(51)43-21)42-27(50)13-39-26(49)11-38-24(47)2-1-23(35(62)63)46(7-5-44(15-29(52)53)16-30(54)55)8-6-45(17-31(56)57)18-32(58)59/h21-23H,1-20,36H2,(H,37,48)(H,38,47)(H,39,49)(H,40,60)(H,41,61)(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,62,63)/t21-,22-,23-/m0/s1
InChIKeyBZLPJBGLNUUROL-VABKMULXSA-N
XLogP-7.61
TPSA435.17 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.03
LogP ≤ 5-7.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid (CID 59029655) is (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid is NCCOCCNC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(=O)NCC(=O)N1.
What is the InChIKey of (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
The InChIKey is BZLPJBGLNUUROL-VABKMULXSA-N. The full InChI is InChI=1S/C35H57N11O18S2/c36-3-9-64-10-4-37-25(48)12-40-33(60)21-19-65-66-20-22(34(61)41-14-28(51)43-21)42-27(50)13-39-26(49)11-38-24(47)2-1-23(35(62)63)46(7-5-44(15-29(52)53)16-30(54)55)8-6-45(17-31(56)57)18-32(58)59/h21-23H,1-20,36H2,(H,37,48)(H,38,47)(H,39,49)(H,40,60)(H,41,61)(H,42,50)(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,62,63)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
(2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid has a molecular weight of 984.03 g/mol, XLogP of -7.61, 32 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[2-[[2-[[(4R,10R)-4-[[2-[2-(2-aminoethoxy)ethylamino]-2-oxoethyl]carbamoyl]-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59029655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).