(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid

C26H39N5O13 — CID 11549077

About (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid

(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid (PubChem CID 11549077) has the molecular formula C26H39N5O13 and a molecular weight of 629.62 g/mol. Its IUPAC name is (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
• PubChem CID: 11549077
• Molecular Formula: C26H39N5O13
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.25
• IUPAC Name: (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
• SMILES: O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)[C@@H](CCCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)O)CC(=O)O
• InChI: InChI=1S/C26H39N5O13/c32-19(5-3-9-31-20(33)6-7-21(31)34)27-8-2-1-4-18(26(43)44)30(12-10-28(14-22(35)36)15-23(37)38)13-11-29(16-24(39)40)17-25(41)42/h6-7,18H,1-5,8-17H2,(H,27,32)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t18-/m0/s1
• InChIKey: CSTLTHSUTNSFMB-SFHVURJKSA-N
• XLogP: -2.32
• TPSA: 262.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid (CID 11549077) is (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid is O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)[C@@H](CCCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)O)CC(=O)O.

What is the InChIKey of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?

The InChIKey is CSTLTHSUTNSFMB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H39N5O13/c32-19(5-3-9-31-20(33)6-7-21(31)34)27-8-2-1-4-18(26(43)44)30(12-10-28(14-22(35)36)15-23(37)38)13-11-29(16-24(39)40)17-25(41)42/h6-7,18H,1-5,8-17H2,(H,27,32)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t18-/m0/s1.

What are the key properties of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid?

(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid has a molecular weight of 629.62 g/mol, XLogP of -2.32, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid is sourced from PubChem (CID 11549077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).