(2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C45H69F3N8O24 — CID 139025464

IUPAC(2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCCCC(=O)N1CCCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H68N8O22.C2HF3O2/c44-13-3-1-2-6-31(52)45-14-4-15-47(33(54)11-8-29(42(70)71)50(24-37(60)61)25-38(62)63)20-21-48(34(55)12-9-30(43(72)73)51(26-39(64)65)27-40(66)67)17-5-16-46(19-18-45)32(53)10-7-28(41(68)69)49(22-35(56)57)23-36(58)59;3-2(4,5)1(6)7/h28-30H,1-27,44H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73);(H,6,7)/t28-,29-,30-;/m0./s1
InChIKeyJKCNLBYIFRUTCX-SZOHVZSOSA-N
MW1163.07 g/mol
LogP-2.64
Rot. Bonds32

About (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 139025464) has the molecular formula C45H69F3N8O24 and a molecular weight of 1163.07 g/mol. Its IUPAC name is (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID139025464
Molecular FormulaC45H69F3N8O24
Molecular Weight1163.07 g/mol
Exact Mass1162.44
IUPAC Name(2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCCCC(=O)N1CCCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H68N8O22.C2HF3O2/c44-13-3-1-2-6-31(52)45-14-4-15-47(33(54)11-8-29(42(70)71)50(24-37(60)61)25-38(62)63)20-21-48(34(55)12-9-30(43(72)73)51(26-39(64)65)27-40(66)67)17-5-16-46(19-18-45)32(53)10-7-28(41(68)69)49(22-35(56)57)23-36(58)59;3-2(4,5)1(6)7/h28-30H,1-27,44H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73);(H,6,7)/t28-,29-,30-;/m0./s1
InChIKeyJKCNLBYIFRUTCX-SZOHVZSOSA-N
XLogP-2.64
TPSA489.98 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.07
LogP ≤ 5-2.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[4,8-bis[4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-11-(3-carboxypropanoyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[carboxymethyl(2-oxopropyl)amino]-5-oxopentanoic acid
CID 126722884
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2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
CID 61419264
4-(4-aminobutanoyl)piperazine-1-carboxylic acid
CID 122623364
6-amino-N-(2-oxo-2-piperidin-1-ylethyl)hexanamide
CID 112687717
7-amino-N-(2-oxo-2-piperidin-1-ylethyl)heptanamide
CID 115597328

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 139025464) is (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is NCCCCCC(=O)N1CCCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCCN(C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JKCNLBYIFRUTCX-SZOHVZSOSA-N. The full InChI is InChI=1S/C43H68N8O22.C2HF3O2/c44-13-3-1-2-6-31(52)45-14-4-15-47(33(54)11-8-29(42(70)71)50(24-37(60)61)25-38(62)63)20-21-48(34(55)12-9-30(43(72)73)51(26-39(64)65)27-40(66)67)17-5-16-46(19-18-45)32(53)10-7-28(41(68)69)49(22-35(56)57)23-36(58)59;3-2(4,5)1(6)7/h28-30H,1-27,44H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73);(H,6,7)/t28-,29-,30-;/m0./s1.
What are the key properties of (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1163.07 g/mol, XLogP of -2.64, 32 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[11-(6-aminohexanoyl)-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139025464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).