2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C63H84N14O15 — CID 157270793

About 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157270793) has the molecular formula C63H84N14O15 and a molecular weight of 1277.45 g/mol. Its IUPAC name is 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 157270793
• Molecular Formula: C63H84N14O15
• Molecular Weight: 1277.45 g/mol
• Exact Mass: 1276.62
• IUPAC Name: 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)c2ccc(NC(=O)CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C63H84N14O15/c1-73-51(10-6-23-67-59(88)44-16-18-46(19-17-44)69-53(79)22-24-66-55(81)37-74-25-27-75(38-56(82)83)29-31-77(40-58(86)87)32-30-76(28-26-74)39-57(84)85)62(91)71-48(9-4-5-11-52(64)65)61(90)72-49(35-42-12-15-43-7-2-3-8-45(43)33-42)60(89)68-36-54(80)70-50(63(73)92)34-41-13-20-47(78)21-14-41/h2-3,7-8,12-21,33,48-51,78H,4-6,9-11,22-32,34-40H2,1H3,(H3,64,65)(H,66,81)(H,67,88)(H,68,89)(H,69,79)(H,70,80)(H,71,91)(H,72,90)(H,82,83)(H,84,85)(H,86,87)/t48-,49-,50+,51+/m0/s1
• InChIKey: IADAIOZZALDRCG-KRDKMEKMSA-N
• XLogP: -0.63
• TPSA: 418.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.45
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157270793) is 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)c2ccc(NC(=O)CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is IADAIOZZALDRCG-KRDKMEKMSA-N. The full InChI is InChI=1S/C63H84N14O15/c1-73-51(10-6-23-67-59(88)44-16-18-46(19-17-44)69-53(79)22-24-66-55(81)37-74-25-27-75(38-56(82)83)29-31-77(40-58(86)87)32-30-76(28-26-74)39-57(84)85)62(91)71-48(9-4-5-11-52(64)65)61(90)72-49(35-42-12-15-43-7-2-3-8-45(43)33-42)60(89)68-36-54(80)70-50(63(73)92)34-41-13-20-47(78)21-14-41/h2-3,7-8,12-21,33,48-51,78H,4-6,9-11,22-32,34-40H2,1H3,(H3,64,65)(H,66,81)(H,67,88)(H,68,89)(H,69,79)(H,70,80)(H,71,91)(H,72,90)(H,82,83)(H,84,85)(H,86,87)/t48-,49-,50+,51+/m0/s1.

What are the key properties of 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1277.45 g/mol, XLogP of -0.63, 26 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[3-[4-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]anilino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157270793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).