(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid

C43H39ClN4O3 — CID 140697597

IUPAC(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid
SMILESNCCCC[C@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O
InChIInChI=1S/C43H39ClN4O3/c44-33-21-22-37(36(24-33)42(30-12-2-1-3-13-30)47-38(43(50)51)16-8-9-23-45)46-39(49)27-48-25-31-19-17-28-10-4-6-14-34(28)40(31)41-32(26-48)20-18-29-11-5-7-15-35(29)41/h1-7,10-15,17-22,24,38H,8-9,16,23,25-27,45H2,(H,46,49)(H,50,51)/b47-42+/t38-/m0/s1
InChIKeyGOZVVIGAPNMZIT-PVCBFWQMSA-N
MW695.26 g/mol
LogP8.69
Rot. Bonds11

About (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid

(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid (PubChem CID 140697597) has the molecular formula C43H39ClN4O3 and a molecular weight of 695.26 g/mol. Its IUPAC name is (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid
PubChem CID140697597
Molecular FormulaC43H39ClN4O3
Molecular Weight695.26 g/mol
Exact Mass694.27
IUPAC Name(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid
SMILESNCCCC[C@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O
InChIInChI=1S/C43H39ClN4O3/c44-33-21-22-37(36(24-33)42(30-12-2-1-3-13-30)47-38(43(50)51)16-8-9-23-45)46-39(49)27-48-25-31-19-17-28-10-4-6-14-34(28)40(31)41-32(26-48)20-18-29-11-5-7-15-35(29)41/h1-7,10-15,17-22,24,38H,8-9,16,23,25-27,45H2,(H,46,49)(H,50,51)/b47-42+/t38-/m0/s1
InChIKeyGOZVVIGAPNMZIT-PVCBFWQMSA-N
XLogP8.69
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid with MolForge

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Related Compounds

(2R)-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]pentanedioic acid
CID 76900602
2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid
CID 140697587
[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)
CID 140697572
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide
CID 121275286
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide
CID 90252740
N-(2-benzoyl-4-chlorophenyl)-2-piperidin-1-ylacetamide;hydrochloride
CID 3039234
N-(2-amino-5-chlorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetamide
CID 62206390
(2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid
CID 51032336
2-chloro-N-[4-chloro-2-[(Z)-C-phenyl-N-piperidin-1-ylcarbonimidoyl]phenyl]acetamide
CID 134876630
N-(2-benzoyl-4-chlorophenyl)-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569861
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
N-(2-benzoyl-4-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 7940762

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid (CID 140697597) is (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid is NCCCC[C@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid?
The InChIKey is GOZVVIGAPNMZIT-PVCBFWQMSA-N. The full InChI is InChI=1S/C43H39ClN4O3/c44-33-21-22-37(36(24-33)42(30-12-2-1-3-13-30)47-38(43(50)51)16-8-9-23-45)46-39(49)27-48-25-31-19-17-28-10-4-6-14-34(28)40(31)41-32(26-48)20-18-29-11-5-7-15-35(29)41/h1-7,10-15,17-22,24,38H,8-9,16,23,25-27,45H2,(H,46,49)(H,50,51)/b47-42+/t38-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid?
(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid has a molecular weight of 695.26 g/mol, XLogP of 8.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid is sourced from PubChem (CID 140697597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).