(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C28H42N10O15S — CID 131977464

IUPAC(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C28H42N10O15S/c29-11(6-19(41)42)22(47)34-12(2-1-4-33-28(31)32)23(48)35-13(7-20(43)44)24(49)36-14(8-21(45)46)25(50)37-15(27(52)53)10-54-16-9-18(40)38(26(16)51)5-3-17(30)39/h11-16H,1-10,29H2,(H2,30,39)(H,34,47)(H,35,48)(H,36,49)(H,37,50)(H,41,42)(H,43,44)(H,45,46)(H,52,53)(H4,31,32,33)/t11-,12-,13-,14-,15-,16?/m0/s1
InChIKeyRYTIIKXSQVZMPI-SWGBVGEZSA-N
MW790.77 g/mol
LogP-6.45
Rot. Bonds25

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 131977464) has the molecular formula C28H42N10O15S and a molecular weight of 790.77 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID131977464
Molecular FormulaC28H42N10O15S
Molecular Weight790.77 g/mol
Exact Mass790.26
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C28H42N10O15S/c29-11(6-19(41)42)22(47)34-12(2-1-4-33-28(31)32)23(48)35-13(7-20(43)44)24(49)36-14(8-21(45)46)25(50)37-15(27(52)53)10-54-16-9-18(40)38(26(16)51)5-3-17(30)39/h11-16H,1-10,29H2,(H2,30,39)(H,34,47)(H,35,48)(H,36,49)(H,37,50)(H,41,42)(H,43,44)(H,45,46)(H,52,53)(H4,31,32,33)/t11-,12-,13-,14-,15-,16?/m0/s1
InChIKeyRYTIIKXSQVZMPI-SWGBVGEZSA-N
XLogP-6.45
TPSA436.49 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.77
LogP ≤ 5-6.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 145454350
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18247728
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18247803
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 122551507
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145156550
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18478786
2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]pentanedioic acid
CID 18218992
5-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18241835
(4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 25099672
2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18247744
5-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654115
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18263676

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 131977464) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)O)C1=O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RYTIIKXSQVZMPI-SWGBVGEZSA-N. The full InChI is InChI=1S/C28H42N10O15S/c29-11(6-19(41)42)22(47)34-12(2-1-4-33-28(31)32)23(48)35-13(7-20(43)44)24(49)36-14(8-21(45)46)25(50)37-15(27(52)53)10-54-16-9-18(40)38(26(16)51)5-3-17(30)39/h11-16H,1-10,29H2,(H2,30,39)(H,34,47)(H,35,48)(H,36,49)(H,37,50)(H,41,42)(H,43,44)(H,45,46)(H,52,53)(H4,31,32,33)/t11-,12-,13-,14-,15-,16?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 790.77 g/mol, XLogP of -6.45, 25 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-[1-(3-amino-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 131977464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).