2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid

C22H35N11O7 — CID 162409773

IUPAC2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
SMILESNC(=O)CN1Cc2cn(nn2)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C22H35N11O7/c23-16(34)12-32-10-13-11-33(31-30-13)7-2-1-5-17(35)28-14(4-3-6-26-22(24)25)20(39)27-9-18(36)29-15(21(32)40)8-19(37)38/h11,14-15H,1-10,12H2,(H2,23,34)(H,27,39)(H,28,35)(H,29,36)(H,37,38)(H4,24,25,26)/t14-,15-/m0/s1
InChIKeyUOMPPMQXLACFQA-GJZGRUSLSA-N
MW565.59 g/mol
LogP-4.11
Rot. Bonds8

About 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid

2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid (PubChem CID 162409773) has the molecular formula C22H35N11O7 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
PubChem CID162409773
Molecular FormulaC22H35N11O7
Molecular Weight565.59 g/mol
Exact Mass565.27
IUPAC Name2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
SMILESNC(=O)CN1Cc2cn(nn2)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C22H35N11O7/c23-16(34)12-32-10-13-11-33(31-30-13)7-2-1-5-17(35)28-14(4-3-6-26-22(24)25)20(39)27-9-18(36)29-15(21(32)40)8-19(37)38/h11,14-15H,1-10,12H2,(H2,23,34)(H,27,39)(H,28,35)(H,29,36)(H,37,38)(H4,24,25,26)/t14-,15-/m0/s1
InChIKeyUOMPPMQXLACFQA-GJZGRUSLSA-N
XLogP-4.11
TPSA283.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 5-4.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
The IUPAC name of 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid (CID 162409773) is 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid.
What is the SMILES notation for 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
The canonical SMILES for 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid is NC(=O)CN1Cc2cn(nn2)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
The InChIKey is UOMPPMQXLACFQA-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H35N11O7/c23-16(34)12-32-10-13-11-33(31-30-13)7-2-1-5-17(35)28-14(4-3-6-26-22(24)25)20(39)27-9-18(36)29-15(21(32)40)8-19(37)38/h11,14-15H,1-10,12H2,(H2,23,34)(H,27,39)(H,28,35)(H,29,36)(H,37,38)(H4,24,25,26)/t14-,15-/m0/s1.
What are the key properties of 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid has a molecular weight of 565.59 g/mol, XLogP of -4.11, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,14S)-16-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,7,10,13,16,19,20-heptazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid is sourced from PubChem (CID 162409773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).