[[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid

C16H29N7O18S4 — CID 140912128

IUPAC[[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid
SMILESNC(CC(=O)NCS(=O)(=O)O)C(=O)NC(CC(=O)NCS(=O)(=O)O)C(=O)NC(CC(=O)NCS(=O)(=O)O)C(=O)NCS(=O)(=O)O
InChIInChI=1S/C16H29N7O18S4/c17-8(1-11(24)18-4-42(30,31)32)14(27)22-10(3-13(26)20-6-44(36,37)38)16(29)23-9(15(28)21-7-45(39,40)41)2-12(25)19-5-43(33,34)35/h8-10H,1-7,17H2,(H,18,24)(H,19,25)(H,20,26)(H,21,28)(H,22,27)(H,23,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyIKHIZDSOSIJNJM-UHFFFAOYSA-N
MW735.71 g/mol
LogP-7.70
Rot. Bonds19

About [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid

[[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid (PubChem CID 140912128) has the molecular formula C16H29N7O18S4 and a molecular weight of 735.71 g/mol. Its IUPAC name is [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid
PubChem CID140912128
Molecular FormulaC16H29N7O18S4
Molecular Weight735.71 g/mol
Exact Mass735.05
IUPAC Name[[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid
SMILESNC(CC(=O)NCS(=O)(=O)O)C(=O)NC(CC(=O)NCS(=O)(=O)O)C(=O)NC(CC(=O)NCS(=O)(=O)O)C(=O)NCS(=O)(=O)O
InChIInChI=1S/C16H29N7O18S4/c17-8(1-11(24)18-4-42(30,31)32)14(27)22-10(3-13(26)20-6-44(36,37)38)16(29)23-9(15(28)21-7-45(39,40)41)2-12(25)19-5-43(33,34)35/h8-10H,1-7,17H2,(H,18,24)(H,19,25)(H,20,26)(H,21,28)(H,22,27)(H,23,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyIKHIZDSOSIJNJM-UHFFFAOYSA-N
XLogP-7.70
TPSA418.10 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.71
LogP ≤ 5-7.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid
CID 140912125
3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid
CID 129154625
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
2-amino-N-[1-[[1-[[1-[[1-(2,5-dioxohexan-3-ylamino)-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-2-yl]amino]-1,4-dioxopentan-3-yl]-4-oxopentanamide
CID 59828267
4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653322
2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid
CID 16755677
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248567
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22653017
2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
CID 59864038
(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169
4-[(2-amino-3-carboxypropanoyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18219463

Frequently Asked Questions

What is the IUPAC name of [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid?
The IUPAC name of [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid (CID 140912128) is [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid.
What is the SMILES notation for [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid?
The canonical SMILES for [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid is NC(CC(=O)NCS(=O)(=O)O)C(=O)NC(CC(=O)NCS(=O)(=O)O)C(=O)NC(CC(=O)NCS(=O)(=O)O)C(=O)NCS(=O)(=O)O.
What is the InChIKey of [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid?
The InChIKey is IKHIZDSOSIJNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O18S4/c17-8(1-11(24)18-4-42(30,31)32)14(27)22-10(3-13(26)20-6-44(36,37)38)16(29)23-9(15(28)21-7-45(39,40)41)2-12(25)19-5-43(33,34)35/h8-10H,1-7,17H2,(H,18,24)(H,19,25)(H,20,26)(H,21,28)(H,22,27)(H,23,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41).
What are the key properties of [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid?
[[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid has a molecular weight of 735.71 g/mol, XLogP of -7.70, 19 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid is sourced from PubChem (CID 140912128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).