(3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide

C56H69ClN14O12 — CID 137474830

About (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide

(3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide (PubChem CID 137474830) has the molecular formula C56H69ClN14O12 and a molecular weight of 1165.71 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide
• PubChem CID: 137474830
• Molecular Formula: C56H69ClN14O12
• Molecular Weight: 1165.71 g/mol
• Exact Mass: 1164.49
• IUPAC Name: (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)Cc2cn(nn2)C[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C56H69ClN14O12/c1-30(72)47-56(83)67-46(55(82)63-42(49(61)76)24-33-10-18-38(73)19-11-33)29-71-28-37(69-70-71)27-45(64-50(77)40(59)23-31-8-16-36(57)17-9-31)54(81)66-44(26-34-12-20-39(74)21-13-34)53(80)65-43(25-32-6-14-35(15-7-32)48(60)75)52(79)62-41(51(78)68-47)5-3-2-4-22-58/h6-21,28,30,40-47,72-74H,2-5,22-27,29,58-59H2,1H3,(H2,60,75)(H2,61,76)(H,62,79)(H,63,82)(H,64,77)(H,65,80)(H,66,81)(H,67,83)(H,68,78)/t30-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1
• InChIKey: RFSXVTQVDBUNMF-QPNOWVKBSA-N
• XLogP: -1.93
• TPSA: 433.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.71
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide?

The IUPAC name of (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide (CID 137474830) is (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide.

What is the SMILES notation for (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide?

The canonical SMILES for (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)Cc2cn(nn2)C[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide?

The InChIKey is RFSXVTQVDBUNMF-QPNOWVKBSA-N. The full InChI is InChI=1S/C56H69ClN14O12/c1-30(72)47-56(83)67-46(55(82)63-42(49(61)76)24-33-10-18-38(73)19-11-33)29-71-28-37(69-70-71)27-45(64-50(77)40(59)23-31-8-16-36(57)17-9-31)54(81)66-44(26-34-12-20-39(74)21-13-34)53(80)65-43(25-32-6-14-35(15-7-32)48(60)75)52(79)62-41(51(78)68-47)5-3-2-4-22-58/h6-21,28,30,40-47,72-74H,2-5,22-27,29,58-59H2,1H3,(H2,60,75)(H2,61,76)(H,62,79)(H,63,82)(H,64,77)(H,65,80)(H,66,81)(H,67,83)(H,68,78)/t30-,40+,41+,42-,43-,44+,45-,46+,47+/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide?

(3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide has a molecular weight of 1165.71 g/mol, XLogP of -1.93, 20 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18R)-18-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-(5-aminopentyl)-12-[(4-carbamoylphenyl)methyl]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-3-carboxamide is sourced from PubChem (CID 137474830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).