(2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide

C20H47N5O18S4 — CID 59078029

IUPAC(2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide
SMILESCCCOCCOCCCNC(=O)[C@H](CS(O)(O)O)NC(=O)[C@H](CS(O)(O)O)NC(=O)[C@H](CS(O)(O)O)NC(=O)[C@@H](N)CS(O)(O)O
InChIInChI=1S/C20H47N5O18S4/c1-2-5-42-7-8-43-6-3-4-22-18(27)14(10-45(33,34)35)24-20(29)16(12-47(39,40)41)25-19(28)15(11-46(36,37)38)23-17(26)13(21)9-44(30,31)32/h13-16,30-41H,2-12,21H2,1H3,(H,22,27)(H,23,26)(H,24,29)(H,25,28)/t13-,14-,15-,16-/m0/s1
InChIKeyQMTOZJDMJICGKA-VGWMRTNUSA-N
MW773.88 g/mol
LogP-0.39
Rot. Bonds24

About (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide

(2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide (PubChem CID 59078029) has the molecular formula C20H47N5O18S4 and a molecular weight of 773.88 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide
PubChem CID59078029
Molecular FormulaC20H47N5O18S4
Molecular Weight773.88 g/mol
Exact Mass773.18
IUPAC Name(2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide
SMILESCCCOCCOCCCNC(=O)[C@H](CS(O)(O)O)NC(=O)[C@H](CS(O)(O)O)NC(=O)[C@H](CS(O)(O)O)NC(=O)[C@@H](N)CS(O)(O)O
InChIInChI=1S/C20H47N5O18S4/c1-2-5-42-7-8-43-6-3-4-22-18(27)14(10-45(33,34)35)24-20(29)16(12-47(39,40)41)25-19(28)15(11-46(36,37)38)23-17(26)13(21)9-44(30,31)32/h13-16,30-41H,2-12,21H2,1H3,(H,22,27)(H,23,26)(H,24,29)(H,25,28)/t13-,14-,15-,16-/m0/s1
InChIKeyQMTOZJDMJICGKA-VGWMRTNUSA-N
XLogP-0.39
TPSA403.64 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.88
LogP ≤ 5-0.39
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
CID 58606922
tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
CID 159240816
9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
CID 161376638
(2S)-2-amino-N-[3-(2-methoxyethoxy)propyl]butanamide
CID 79023229
(2S)-N-(3-butoxypropyl)-2-chloropropanamide
CID 92660561
2-amino-N-(3-butoxypropyl)-3,3-dimethylbutanamide
CID 115750966
2-amino-N-[4-(2-methoxyethoxy)butyl]hexanamide
CID 115753308
(2S)-2-amino-N-(3-butoxypropyl)-3-cyclopropylpropanamide
CID 112735431
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
CID 166816274
4-amino-N-(3-propoxypropyl)pentanamide
CID 82942655
butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate
CID 89344771
2-amino-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82942033

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide (CID 59078029) is (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide is CCCOCCOCCCNC(=O)[C@H](CS(O)(O)O)NC(=O)[C@H](CS(O)(O)O)NC(=O)[C@H](CS(O)(O)O)NC(=O)[C@@H](N)CS(O)(O)O.
What is the InChIKey of (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide?
The InChIKey is QMTOZJDMJICGKA-VGWMRTNUSA-N. The full InChI is InChI=1S/C20H47N5O18S4/c1-2-5-42-7-8-43-6-3-4-22-18(27)14(10-45(33,34)35)24-20(29)16(12-47(39,40)41)25-19(28)15(11-46(36,37)38)23-17(26)13(21)9-44(30,31)32/h13-16,30-41H,2-12,21H2,1H3,(H,22,27)(H,23,26)(H,24,29)(H,25,28)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide?
(2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide has a molecular weight of 773.88 g/mol, XLogP of -0.39, 24 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]-3-(trihydroxy-λ4-sulfanyl)propanamide is sourced from PubChem (CID 59078029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).