(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide

C37H53N11O15S — CID 24856883

IUPAC(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)CCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C37H53N11O15S/c38-11-2-1-3-20(33(59)25(51)9-13-47-29(55)4-5-30(47)56)44-36(62)23(18-50)46-37(63)24(19-64)43-28(54)16-41-34(60)21(15-39)45-35(61)22(17-49)42-27(53)8-12-40-26(52)10-14-48-31(57)6-7-32(48)58/h4-7,20-24,49-50,64H,1-3,8-19,38-39H2,(H,40,52)(H,41,60)(H,42,53)(H,43,54)(H,44,62)(H,45,61)(H,46,63)/t20-,21-,22-,23-,24-/m0/s1
InChIKeyLFIYPCDPBWQCSF-LSBAASHUSA-N
MW923.96 g/mol
LogP-8.20
Rot. Bonds30

About (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide

(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide (PubChem CID 24856883) has the molecular formula C37H53N11O15S and a molecular weight of 923.96 g/mol. Its IUPAC name is (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide
PubChem CID24856883
Molecular FormulaC37H53N11O15S
Molecular Weight923.96 g/mol
Exact Mass923.34
IUPAC Name(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide
SMILESNCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)CCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C37H53N11O15S/c38-11-2-1-3-20(33(59)25(51)9-13-47-29(55)4-5-30(47)56)44-36(62)23(18-50)46-37(63)24(19-64)43-28(54)16-41-34(60)21(15-39)45-35(61)22(17-49)42-27(53)8-12-40-26(52)10-14-48-31(57)6-7-32(48)58/h4-7,20-24,49-50,64H,1-3,8-19,38-39H2,(H,40,52)(H,41,60)(H,42,53)(H,43,54)(H,44,62)(H,45,61)(H,46,63)/t20-,21-,22-,23-,24-/m0/s1
InChIKeyLFIYPCDPBWQCSF-LSBAASHUSA-N
XLogP-8.20
TPSA405.10 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.96
LogP ≤ 5-8.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide?
The IUPAC name of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide (CID 24856883) is (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide?
The canonical SMILES for (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide is NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)CCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide?
The InChIKey is LFIYPCDPBWQCSF-LSBAASHUSA-N. The full InChI is InChI=1S/C37H53N11O15S/c38-11-2-1-3-20(33(59)25(51)9-13-47-29(55)4-5-30(47)56)44-36(62)23(18-50)46-37(63)24(19-64)43-28(54)16-41-34(60)21(15-39)45-35(61)22(17-49)42-27(53)8-12-40-26(52)10-14-48-31(57)6-7-32(48)58/h4-7,20-24,49-50,64H,1-3,8-19,38-39H2,(H,40,52)(H,41,60)(H,42,53)(H,43,54)(H,44,62)(H,45,61)(H,46,63)/t20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide?
(2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide has a molecular weight of 923.96 g/mol, XLogP of -8.20, 30 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-[2-[[(2R)-1-[[(2S)-1-[[(5S)-9-amino-1-(2,5-dioxopyrrol-1-yl)-3,4-dioxononan-5-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanamide is sourced from PubChem (CID 24856883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).