(2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide

C68H91ClN16O15 — CID 25078292

About (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide

(2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide (PubChem CID 25078292) has the molecular formula C68H91ClN16O15 and a molecular weight of 1408.03 g/mol. Its IUPAC name is (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide.

Molecular Properties

• Compound Name: (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide
• PubChem CID: 25078292
• Molecular Formula: C68H91ClN16O15
• Molecular Weight: 1408.03 g/mol
• Exact Mass: 1406.65
• IUPAC Name: (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide
• SMILES: CC(=O)N[C@@H]1CCCNC(=O)CCNC(=O)C[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C68H91ClN16O15/c1-37(2)30-49(60(93)78-48(13-8-27-75-68(71)72)67(100)85-29-9-14-55(85)66(99)76-38(3)58(70)91)79-63(96)52(34-42-15-20-43-10-5-6-11-44(43)31-42)81-61(94)51(33-41-18-23-46(88)24-19-41)82-65(98)54(36-86)84-64(97)53-35-57(90)74-28-25-56(89)73-26-7-12-47(77-39(4)87)59(92)80-50(62(95)83-53)32-40-16-21-45(69)22-17-40/h5-6,10-11,15-24,31,37-38,47-55,86,88H,7-9,12-14,25-30,32-36H2,1-4H3,(H2,70,91)(H,73,89)(H,74,90)(H,76,99)(H,77,87)(H,78,93)(H,79,96)(H,80,92)(H,81,94)(H,82,98)(H,83,95)(H,84,97)(H4,71,72,75)/t38-,47-,48+,49+,50-,51+,52-,53-,54+,55+/m1/s1
• InChIKey: AGAQSCJMBZTXIC-RIKAUTPASA-N
• XLogP: -2.00
• TPSA: 488.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.03
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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 (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide?

The IUPAC name of (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide (CID 25078292) is (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide.

What is the SMILES notation for (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide?

The canonical SMILES for (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide is CC(=O)N[C@@H]1CCCNC(=O)CCNC(=O)C[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O.

What is the InChIKey of (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide?

The InChIKey is AGAQSCJMBZTXIC-RIKAUTPASA-N. The full InChI is InChI=1S/C68H91ClN16O15/c1-37(2)30-49(60(93)78-48(13-8-27-75-68(71)72)67(100)85-29-9-14-55(85)66(99)76-38(3)58(70)91)79-63(96)52(34-42-15-20-43-10-5-6-11-44(43)31-42)81-61(94)51(33-41-18-23-46(88)24-19-41)82-65(98)54(36-86)84-64(97)53-35-57(90)74-28-25-56(89)73-26-7-12-47(77-39(4)87)59(92)80-50(62(95)83-53)32-40-16-21-45(69)22-17-40/h5-6,10-11,15-24,31,37-38,47-55,86,88H,7-9,12-14,25-30,32-36H2,1-4H3,(H2,70,91)(H,73,89)(H,74,90)(H,76,99)(H,77,87)(H,78,93)(H,79,96)(H,80,92)(H,81,94)(H,82,98)(H,83,95)(H,84,97)(H4,71,72,75)/t38-,47-,48+,49+,50-,51+,52-,53-,54+,55+/m1/s1.

What are the key properties of (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide?

(2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide has a molecular weight of 1408.03 g/mol, XLogP of -2.00, 28 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,16R)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,7,11,17-tetraoxo-1,4,8,12-tetrazacycloheptadecane-5-carboxamide is sourced from PubChem (CID 25078292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).