(2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C52H77N13O12 — CID 166627177

IUPAC(2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C52H77N13O12/c1-31(2)26-39-48(72)64-41(29-66)49(73)61-37(15-7-6-14-35(54)44(68)59-38(47(71)62-39)17-10-24-57-52(55)56)46(70)60-36(16-8-9-23-53)45(69)58-28-43(67)65-25-11-18-42(65)50(74)63-40(51(75)76)27-32-19-21-34(22-20-32)77-30-33-12-4-3-5-13-33/h3-7,12-13,19-22,31,35-42,66H,8-11,14-18,23-30,53-54H2,1-2H3,(H,58,69)(H,59,68)(H,60,70)(H,61,73)(H,62,71)(H,63,74)(H,64,72)(H,75,76)(H4,55,56,57)/b7-6-/t35-,36-,37-,38-,39-,40+,41-,42-/m0/s1
InChIKeyRGLZPTRZNQQHLC-CUVWMZJTSA-N
MW1076.27 g/mol
LogP-2.19
Rot. Bonds24

About (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 166627177) has the molecular formula C52H77N13O12 and a molecular weight of 1076.27 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID166627177
Molecular FormulaC52H77N13O12
Molecular Weight1076.27 g/mol
Exact Mass1075.58
IUPAC Name(2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C52H77N13O12/c1-31(2)26-39-48(72)64-41(29-66)49(73)61-37(15-7-6-14-35(54)44(68)59-38(47(71)62-39)17-10-24-57-52(55)56)46(70)60-36(16-8-9-23-53)45(69)58-28-43(67)65-25-11-18-42(65)50(74)63-40(51(75)76)27-32-19-21-34(22-20-32)77-30-33-12-4-3-5-13-33/h3-7,12-13,19-22,31,35-42,66H,8-11,14-18,23-30,53-54H2,1-2H3,(H,58,69)(H,59,68)(H,60,70)(H,61,73)(H,62,71)(H,63,74)(H,64,72)(H,75,76)(H4,55,56,57)/b7-6-/t35-,36-,37-,38-,39-,40+,41-,42-/m0/s1
InChIKeyRGLZPTRZNQQHLC-CUVWMZJTSA-N
XLogP-2.19
TPSA407.21 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.27
LogP ≤ 5-2.19
H-Bond Donors ≤ 513
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 166627177) is (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is RGLZPTRZNQQHLC-CUVWMZJTSA-N. The full InChI is InChI=1S/C52H77N13O12/c1-31(2)26-39-48(72)64-41(29-66)49(73)61-37(15-7-6-14-35(54)44(68)59-38(47(71)62-39)17-10-24-57-52(55)56)46(70)60-36(16-8-9-23-53)45(69)58-28-43(67)65-25-11-18-42(65)50(74)63-40(51(75)76)27-32-19-21-34(22-20-32)77-30-33-12-4-3-5-13-33/h3-7,12-13,19-22,31,35-42,66H,8-11,14-18,23-30,53-54H2,1-2H3,(H,58,69)(H,59,68)(H,60,70)(H,61,73)(H,62,71)(H,63,74)(H,64,72)(H,75,76)(H4,55,56,57)/b7-6-/t35-,36-,37-,38-,39-,40+,41-,42-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 1076.27 g/mol, XLogP of -2.19, 24 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 166627177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).