5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid

C50H85N13O25 — CID 159711018

IUPAC5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
SMILESNCNC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCNC(=O)[C@@H](N)CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C50H85N13O25/c51-31-56-48(84)33(6-2-4-13-54-37(65)10-8-35(50(87)88)63(21-17-60(27-43(75)76)28-44(77)78)22-18-61(29-45(79)80)30-46(81)82)57-38(66)11-14-55-47(83)32(52)5-1-3-12-53-36(64)9-7-34(49(85)86)62(19-15-58(23-39(67)68)24-40(69)70)20-16-59(25-41(71)72)26-42(73)74/h32-35H,1-31,51-52H2,(H,53,64)(H,54,65)(H,55,83)(H,56,84)(H,57,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H,87,88)/t32-,33-,34?,35?/m0/s1
InChIKeyCUOSJZGDFWDNSQ-YVRCWDKFSA-N
MW1268.30 g/mol
LogP-7.13
Rot. Bonds55

About 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid

5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid (PubChem CID 159711018) has the molecular formula C50H85N13O25 and a molecular weight of 1268.30 g/mol. Its IUPAC name is 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
PubChem CID159711018
Molecular FormulaC50H85N13O25
Molecular Weight1268.30 g/mol
Exact Mass1267.58
IUPAC Name5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
SMILESNCNC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCNC(=O)[C@@H](N)CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C50H85N13O25/c51-31-56-48(84)33(6-2-4-13-54-37(65)10-8-35(50(87)88)63(21-17-60(27-43(75)76)28-44(77)78)22-18-61(29-45(79)80)30-46(81)82)57-38(66)11-14-55-47(83)32(52)5-1-3-12-53-36(64)9-7-34(49(85)86)62(19-15-58(23-39(67)68)24-40(69)70)20-16-59(25-41(71)72)26-42(73)74/h32-35H,1-31,51-52H2,(H,53,64)(H,54,65)(H,55,83)(H,56,84)(H,57,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H,87,88)/t32-,33-,34?,35?/m0/s1
InChIKeyCUOSJZGDFWDNSQ-YVRCWDKFSA-N
XLogP-7.13
TPSA589.98 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds55
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.30
LogP ≤ 5-7.13
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(5S)-6-[[(5R)-6-(aminomethylamino)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
CID 59981270
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 59981282
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320
5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
CID 171783077
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
CID 58262384
CID 58262384
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate
CID 88559385
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
CID 25143771
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163196517
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
2,6-diamino-N-[6-amino-1-[[5-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-6-oxoheptyl]amino]-1-oxohexan-2-yl]hexanamide;2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-oxoheptyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-oxoheptyl]hexanamide
CID 161482186

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid (CID 159711018) is 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid is NCNC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)NC(=O)CCNC(=O)[C@@H](N)CCCCNC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
The InChIKey is CUOSJZGDFWDNSQ-YVRCWDKFSA-N. The full InChI is InChI=1S/C50H85N13O25/c51-31-56-48(84)33(6-2-4-13-54-37(65)10-8-35(50(87)88)63(21-17-60(27-43(75)76)28-44(77)78)22-18-61(29-45(79)80)30-46(81)82)57-38(66)11-14-55-47(83)32(52)5-1-3-12-53-36(64)9-7-34(49(85)86)62(19-15-58(23-39(67)68)24-40(69)70)20-16-59(25-41(71)72)26-42(73)74/h32-35H,1-31,51-52H2,(H,53,64)(H,54,65)(H,55,83)(H,56,84)(H,57,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H,87,88)/t32-,33-,34?,35?/m0/s1.
What are the key properties of 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid?
5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid has a molecular weight of 1268.30 g/mol, XLogP of -7.13, 55 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 159711018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).