(3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide

C38H66N8O14S — CID 176520410

IUPAC(3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide
SMILESCCCCOCCOCCC(=O)CC(CCCN=C(N)N)C(=O)C[C@@H](CC(=O)O)C(=O)NC(CCCCN)C(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O.O=C=O
InChIInChI=1S/C37H66N8O12S.CO2/c1-3-4-15-56-17-18-57-16-12-26(46)19-24(8-7-14-42-37(40)41)31(48)20-25(21-32(49)50)34(52)44-28(9-5-6-13-38)30(47)11-10-27(39)35(53)43-23(2)33(51)45-29(22-58)36(54)55;2-1-3/h23-25,27-29,58H,3-22,38-39H2,1-2H3,(H,43,53)(H,44,52)(H,45,51)(H,49,50)(H,54,55)(H4,40,41,42);/t23-,24?,25-,27-,28?,29-;/m0./s1
InChIKeyOOGBUVQBGAAUGE-RNRHUDNISA-N
MW891.05 g/mol
LogP-1.40
Rot. Bonds36

About (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide

(3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide (PubChem CID 176520410) has the molecular formula C38H66N8O14S and a molecular weight of 891.05 g/mol. Its IUPAC name is (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide.

Molecular Properties

Compound Name(3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide
PubChem CID176520410
Molecular FormulaC38H66N8O14S
Molecular Weight891.05 g/mol
Exact Mass890.44
IUPAC Name(3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide
SMILESCCCCOCCOCCC(=O)CC(CCCN=C(N)N)C(=O)C[C@@H](CC(=O)O)C(=O)NC(CCCCN)C(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O.O=C=O
InChIInChI=1S/C37H66N8O12S.CO2/c1-3-4-15-56-17-18-57-16-12-26(46)19-24(8-7-14-42-37(40)41)31(48)20-25(21-32(49)50)34(52)44-28(9-5-6-13-38)30(47)11-10-27(39)35(53)43-23(2)33(51)45-29(22-58)36(54)55;2-1-3/h23-25,27-29,58H,3-22,38-39H2,1-2H3,(H,43,53)(H,44,52)(H,45,51)(H,49,50)(H,54,55)(H4,40,41,42);/t23-,24?,25-,27-,28?,29-;/m0./s1
InChIKeyOOGBUVQBGAAUGE-RNRHUDNISA-N
XLogP-1.40
TPSA382.15 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.05
LogP ≤ 5-1.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide with MolForge

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Related Compounds

2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18244895
(2R)-2-[[(2S)-2-[(2-amino-5-oxooctanoyl)amino]propanoyl]amino]-3-sulfanylpropanoic acid;carbon dioxide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 160834901
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18262858
4-amino-5-[[6-amino-1-[[1-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 19915633
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18302349
2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]butanedioic acid
CID 18244894
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]butanedioic acid
CID 18242111
2-[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18303503
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18302351
5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304322
(3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid
CID 161303963
2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid
CID 18240524

Frequently Asked Questions

What is the IUPAC name of (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide?
The IUPAC name of (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide (CID 176520410) is (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide.
What is the SMILES notation for (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide?
The canonical SMILES for (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide is CCCCOCCOCCC(=O)CC(CCCN=C(N)N)C(=O)C[C@@H](CC(=O)O)C(=O)NC(CCCCN)C(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O.O=C=O.
What is the InChIKey of (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide?
The InChIKey is OOGBUVQBGAAUGE-RNRHUDNISA-N. The full InChI is InChI=1S/C37H66N8O12S.CO2/c1-3-4-15-56-17-18-57-16-12-26(46)19-24(8-7-14-42-37(40)41)31(48)20-25(21-32(49)50)34(52)44-28(9-5-6-13-38)30(47)11-10-27(39)35(53)43-23(2)33(51)45-29(22-58)36(54)55;2-1-3/h23-25,27-29,58H,3-22,38-39H2,1-2H3,(H,43,53)(H,44,52)(H,45,51)(H,49,50)(H,54,55)(H4,40,41,42);/t23-,24?,25-,27-,28?,29-;/m0./s1.
What are the key properties of (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide?
(3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide has a molecular weight of 891.05 g/mol, XLogP of -1.40, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-10-(2-butoxyethoxy)-3-[[(9S)-1,9-diamino-10-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6,10-dioxodecan-5-yl]carbamoyl]-6-[3-(diaminomethylideneamino)propyl]-5,8-dioxodecanoic acid;carbon dioxide is sourced from PubChem (CID 176520410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).